CID 162393678

3-oxo-5z,8z-tetradecadienoyl-coa

Structural Information

Molecular Formula
C35H56N7O18P3S
SMILES
CCCCC/C=C\C/C=C\CC(=O)CC(=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/C35H56N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h8-9,11-12,21-22,24,28-30,34,46-47H,4-7,10,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b9-8-,12-11-/t24-,28-,29-,30+,34-/m1/s1
InChIKey
XOCYFFRISHLAMW-PHQNXBNMSA-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] (5Z,8Z)-3-oxotetradeca-5,8-dienethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

987.26154 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 988.26882 282.9
[M+Na]+ 1010.2508 286.7
[M-H]- 986.25426 283.0
[M+NH4]+ 1005.2954 283.5
[M+K]+ 1026.2247 279.4
[M+H-H2O]+ 970.25880 265.8
[M+HCOO]- 1032.2597 284.2
[M+CH3COO]- 1046.2754 286.8
[M+Na-2H]- 1008.2362 287.4
[M]+ 987.26099 285.5
[M]- 987.26209 285.5
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.