CID 131808163

Anteisopentadecanoyl-coa

Structural Information

Molecular Formula
C36H64N7O17P3S
SMILES
CCC(C)CCCCCCCCCCC(=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/c1-5-24(2)14-12-10-8-6-7-9-11-13-15-27(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)/t24?,25-,29-,30-,31+,35-/m1/s1
InChIKey
DMDFNZDSUOPLQS-ZJHONPRDSA-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] 12-methyltetradecanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
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 291.5
[M+Na]+ 1014.3184 299.5
[M+NH4]+ 1009.3630 295.8
[M+K]+ 1030.2924 292.5
[M-H]- 990.32192 290.4
[M+Na-2H]- 1012.3039 295.8
[M]+ 991.32865 294.5
[M]- 991.32975 294.5
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.