CID 16130380

16t oligonucleotide-lipophilic group

Structural Information

Molecular Formula
C179H248N34O113P16
SMILES
CCCCCCCCCCCCCCCC(=O)NCCCNP(=O)(O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)OP(=O)(O)OCC3C(CC(O3)N4C=C(C(=O)NC4=O)C)OP(=O)(O)OCC5C(CC(O5)N6C=C(C(=O)NC6=O)C)OP(=O)(O)OCC7C(CC(O7)N8C=C(C(=O)NC8=O)C)OP(=O)(O)OCC9C(CC(O9)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)O
InChI
InChI=1S/C179H248N34O113P16/c1-18-19-20-21-22-23-24-25-26-27-28-29-30-32-131(215)180-33-31-34-181-327(248,249)280-68-116-100(36-133(297-116)199-52-84(3)149(217)183-165(199)233)312-329(252,253)282-70-118-102(38-135(299-118)201-54-86(5)151(219)185-167(201)235)314-331(256,257)284-72-120-104(40-137(301-120)203-56-88(7)153(221)187-169(203)237)316-333(260,261)286-74-122-106(42-139(303-122)205-58-90(9)155(223)189-171(205)239)318-335(264,265)288-76-124-108(44-141(305-124)207-60-92(11)157(225)191-173(207)241)320-337(268,269)290-78-126-110(46-143(307-126)209-62-94(13)159(227)193-175(209)243)322-339(272,273)292-80-128-112(48-145(309-128)211-64-96(15)161(229)195-177(211)245)324-341(276,277)294-82-130-114(50-147(311-130)213-66-98(17)163(231)197-179(213)247)326-342(278,279)295-81-129-113(49-146(310-129)212-65-97(16)162(230)196-178(212)246)325-340(274,275)293-79-127-111(47-144(308-127)210-63-95(14)160(228)194-176(210)244)323-338(270,271)291-77-125-109(45-142(306-125)208-61-93(12)158(226)192-174(208)242)321-336(266,267)289-75-123-107(43-140(304-123)206-59-91(10)156(224)190-172(206)240)319-334(262,263)287-73-121-105(41-138(302-121)204-57-89(8)154(222)188-170(204)238)317-332(258,259)285-71-119-103(39-136(300-119)202-55-87(6)152(220)186-168(202)236)315-330(254,255)283-69-117-101(37-134(298-117)200-53-85(4)150(218)184-166(200)234)313-328(250,251)281-67-115-99(214)35-132(296-115)198-51-83(2)148(216)182-164(198)232/h51-66,99-130,132-147,214H,18-50,67-82H2,1-17H3,(H,180,215)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H2,181,248,249)(H,182,216,232)(H,183,217,233)(H,184,218,234)(H,185,219,235)(H,186,220,236)(H,187,221,237)(H,188,222,238)(H,189,223,239)(H,190,224,240)(H,191,225,241)(H,192,226,242)(H,193,227,243)(H,194,228,244)(H,195,229,245)(H,196,230,246)(H,197,231,247)
InChIKey
JTLOTDAMJRZVSE-UHFFFAOYSA-N
Compound name
N-[3-(hexadecanoylamino)propyl]-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

5177.051 Da
Monoisotopic Mass

-19.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5178.0583 314.8
[M+Na]+ 5200.0402 315.0
[M-H]- 5176.0437 314.9
[M+NH4]+ 5195.0848 314.8
[M+K]+ 5216.0142 314.7
[M+H-H2O]+ 5160.0483 314.5
[M+HCOO]- 5222.0492 314.7
[M+CH3COO]- 5236.0649 314.7
[M+Na-2H]- 5198.0257 314.8
[M]+ 5177.0505 314.9
[M]- 5177.0515 314.9
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.