CID 16131492

Dgtggtgggtgggtgggt-cholesterol

Structural Information

Molecular Formula
C170H211N70O108P17
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)O)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C170H211N70O108P17/c1-57-23-224(166(259)219-137(57)242)96-6-62(241)79(316-96)28-300-350(267,268)338-68-12-102(230-46-184-114-126(230)196-155(172)208-143(114)248)322-85(68)34-309-359(285,286)346-76-20-110(238-54-192-122-134(238)204-163(180)216-151(122)256)330-93(76)42-313-361(289,290)343-73-17-107(235-51-189-119-131(235)201-160(177)213-148(119)253)324-87(73)36-306-352(271,272)335-65-9-99(227-26-60(4)140(245)222-169(227)262)319-83(65)32-303-357(281,282)340-70-14-104(232-48-186-116-128(232)198-157(174)210-145(116)250)328-91(70)40-311-364(295,296)348-78-22-112(240-56-194-124-136(240)206-165(182)218-153(124)258)332-95(78)44-315-363(293,294)345-75-19-109(237-53-191-121-133(237)203-162(179)215-150(121)255)326-89(75)38-308-354(275,276)336-66-10-100(228-27-61(5)141(246)223-170(228)263)320-84(66)33-304-358(283,284)341-71-15-105(233-49-187-117-129(233)199-158(175)211-146(117)251)329-92(71)41-312-365(297,298)347-77-21-111(239-55-193-123-135(239)205-164(181)217-152(123)257)331-94(77)43-314-362(291,292)344-74-18-108(236-52-190-120-132(236)202-161(178)214-149(120)254)325-88(74)37-307-353(273,274)334-64-8-98(226-25-59(3)139(244)221-168(226)261)318-82(64)31-302-356(279,280)339-69-13-103(231-47-185-115-127(231)197-156(173)209-144(115)249)327-90(69)39-310-360(287,288)342-72-16-106(234-50-188-118-130(234)200-159(176)212-147(118)252)323-86(72)35-305-351(269,270)333-63-7-97(225-24-58(2)138(243)220-167(225)260)317-81(63)30-301-355(277,278)337-67-11-101(321-80(67)29-299-349(264,265)266)229-45-183-113-125(229)195-154(171)207-142(113)247/h23-27,45-56,62-112,241H,6-22,28-44H2,1-5H3,(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,219,242,259)(H,220,243,260)(H,221,244,261)(H,222,245,262)(H,223,246,263)(H2,264,265,266)(H3,171,195,207,247)(H3,172,196,208,248)(H3,173,197,209,249)(H3,174,198,210,250)(H3,175,199,211,251)(H3,176,200,212,252)(H3,177,201,213,253)(H3,178,202,214,254)(H3,179,203,215,255)(H3,180,204,216,256)(H3,181,205,217,257)(H3,182,206,218,258)
InChIKey
HRQZOMIEGXHOGU-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

5486.871 Da
Monoisotopic Mass

-37.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5487.8783 311.5
[M+Na]+ 5509.8602 311.5
[M-H]- 5485.8637 311.5
[M+NH4]+ 5504.9048 311.5
[M+K]+ 5525.8342 311.5
[M+H-H2O]+ 5469.8683 311.5
[M+HCOO]- 5531.8692 311.5
[M+CH3COO]- 5545.8849 311.5
[M+Na-2H]- 5507.8457 311.5
[M]+ 5486.8705 311.5
[M]- 5486.8715 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.