CID 449362

S-(2-oxo)pentadecylcoa

Structural Information

Molecular Formula
C36H64N7O17P3S
SMILES
CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(44)21-64-19-18-38-27(45)16-17-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-20-26-30(59-61(49,50)51)29(46)35(58-26)43-24-42-28-32(37)40-23-41-33(28)43/h23-24,26,29-31,35,46-47H,4-22H2,1-3H3,(H,38,45)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t26-,29-,30-,31-,35-/m1/s1
InChIKey
JKWHUJMJVNMKEF-SXKLBCNJSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(2-oxopentadecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

991.3292 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 992.33648 293.3
[M+Na]+ 1014.3184 298.0
[M-H]- 990.32192 292.3
[M+NH4]+ 1009.3630 293.8
[M+K]+ 1030.2924 290.5
[M+H-H2O]+ 974.32646 276.3
[M+HCOO]- 1036.3274 294.3
[M+CH3COO]- 1050.3431 296.7
[M+Na-2H]- 1012.3039 296.6
[M]+ 991.32865 295.2
[M]- 991.32975 295.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.