CID 16186147

Ls-dt20

Structural Information

Molecular Formula
C235H332N40O123P20S20
SMILES
CCCCCCCCCCCCCCCCOCC(COP(=S)(O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)OP(=S)(O)OCC3C(CC(O3)N4C=C(C(=O)NC4=O)C)OP(=S)(O)OCC5C(CC(O5)N6C=C(C(=O)NC6=O)C)OP(=S)(O)OCC7C(CC(O7)N8C=C(C(=O)NC8=O)C)OP(=S)(O)OCC9C(CC(O9)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)O)S)OCCCCCCCCCCCCCCCC
InChI
InChI=1S/C235H332N40O123P20S20/c1-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-337-93-135(338-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-2)94-339-399(317,419)340-96-157-137(54-177(361-157)257-74-116(4)197(278)237-217(257)298)381-401(319,421)342-98-159-139(56-179(363-159)259-76-118(6)199(280)239-219(259)300)383-403(321,423)344-100-161-141(58-181(365-161)261-78-120(8)201(282)241-221(261)302)385-405(323,425)346-102-163-143(60-183(367-163)263-80-122(10)203(284)243-223(263)304)387-407(325,427)348-104-165-145(62-185(369-165)265-82-124(12)205(286)245-225(265)306)389-409(327,429)350-106-167-147(64-187(371-167)267-84-126(14)207(288)247-227(267)308)391-411(329,431)352-108-169-149(66-189(373-169)269-86-128(16)209(290)249-229(269)310)393-413(331,433)354-110-171-151(68-191(375-171)271-88-130(18)211(292)251-231(271)312)395-415(333,435)356-112-173-153(70-193(377-173)273-90-132(20)213(294)253-233(273)314)397-417(335,437)358-114-175-155(72-195(379-175)275-92-134(22)215(296)255-235(275)316)398-418(336,438)359-113-174-154(71-194(378-174)274-91-133(21)214(295)254-234(274)315)396-416(334,436)357-111-172-152(69-192(376-172)272-89-131(19)212(293)252-232(272)313)394-414(332,434)355-109-170-150(67-190(374-170)270-87-129(17)210(291)250-230(270)311)392-412(330,432)353-107-168-148(65-188(372-168)268-85-127(15)208(289)248-228(268)309)390-410(328,430)351-105-166-146(63-186(370-166)266-83-125(13)206(287)246-226(266)307)388-408(326,428)349-103-164-144(61-184(368-164)264-81-123(11)204(285)244-224(264)305)386-406(324,426)347-101-162-142(59-182(366-162)262-79-121(9)202(283)242-222(262)303)384-404(322,424)345-99-160-140(57-180(364-160)260-77-119(7)200(281)240-220(260)301)382-402(320,422)343-97-158-138(55-178(362-158)258-75-117(5)198(279)238-218(258)299)380-400(318,420)341-95-156-136(276)53-176(360-156)256-73-115(3)196(277)236-216(256)297/h73-92,135-195,276H,23-72,93-114H2,1-22H3,(H,317,419)(H,318,420)(H,319,421)(H,320,422)(H,321,423)(H,322,424)(H,323,425)(H,324,426)(H,325,427)(H,326,428)(H,327,429)(H,328,430)(H,329,431)(H,330,432)(H,331,433)(H,332,434)(H,333,435)(H,334,436)(H,335,437)(H,336,438)(H,236,277,297)(H,237,278,298)(H,238,279,299)(H,239,280,300)(H,240,281,301)(H,241,282,302)(H,242,283,303)(H,243,284,304)(H,244,285,305)(H,245,286,306)(H,246,287,307)(H,247,288,308)(H,248,289,309)(H,249,290,310)(H,250,291,311)(H,251,292,312)(H,252,293,313)(H,253,294,314)(H,254,295,315)(H,255,296,316)
InChIKey
RRQHKYZLLMWBJU-UHFFFAOYSA-N
Compound name
1-[5-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[2,3-dihexadecoxypropoxy(hydroxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6941.012 Da
Monoisotopic Mass

16.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6942.0193 311.5
[M+Na]+ 6964.0012 311.5
[M-H]- 6940.0047 311.5
[M+NH4]+ 6959.0458 311.5
[M+K]+ 6979.9752 311.5
[M+H-H2O]+ 6924.0093 311.5
[M+HCOO]- 6986.0102 311.5
[M+CH3COO]- 7000.0259 311.5
[M+Na-2H]- 6961.9867 311.5
[M]+ 6941.0115 311.5
[M]- 6941.0125 311.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.