CID 90657720

5z, 7e-3-oxo-tetradecadienoyl-coa

Structural Information

Molecular Formula
C35H56N7O18P3S
SMILES
CCCCCC/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/h9-12,21-22,24,28-30,34,46-47H,4-8,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b10-9+,12-11-/t24-,28-,29-,30+,34-/m1/s1
InChIKey
NJXBFCFHVUIEMZ-QTJPLKLFSA-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,7E)-3-oxotetradeca-5,7-dienethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

987.26154 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 988.26882 284.7
[M+Na]+ 1010.2508 292.8
[M+NH4]+ 1005.2954 289.2
[M+K]+ 1026.2247 286.2
[M-H]- 986.25426 283.9
[M+Na-2H]- 1008.2362 290.3
[M]+ 987.26099 287.9
[M]- 987.26209 287.9
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.