CID 49859706

Isopentadecanoyl-coa

Structural Information

Molecular Formula
C36H64N7O17P3S
SMILES
CC(C)CCCCCCCCCCCC(=O)SCCNC(=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/c1-24(2)14-12-10-8-6-5-7-9-11-13-15-27(45)64-19-18-38-26(44)16-17-39-34(48)31(47)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-30(59-61(49,50)51)29(46)35(58-25)43-23-42-28-32(37)40-22-41-33(28)43/h22-25,29-31,35,46-47H,5-21H2,1-4H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t25-,29-,30-,31+,35-/m1/s1
InChIKey
TZHWAJXXUMOTBV-VTINEICCSA-N
Compound name
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 13-methyltetradecanethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

0
Patents

991.3292 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 992.33648 290.8
[M+Na]+ 1014.3184 295.3
[M-H]- 990.32192 290.6
[M+NH4]+ 1009.3630 291.6
[M+K]+ 1030.2924 287.6
[M+H-H2O]+ 974.32646 273.6
[M+HCOO]- 1036.3274 292.0
[M+CH3COO]- 1050.3431 294.5
[M+Na-2H]- 1012.3039 295.4
[M]+ 991.32865 294.6
[M]- 991.32975 294.6
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.