CID 162393686

3-oxo-7z,10z-hexadecadienoyl-coa

Structural Information

Molecular Formula
C37H60N7O18P3S
SMILES
CCCCC/C=C\C/C=C\CCCC(=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/C37H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h8-9,11-12,23-24,26,30-32,36,48-49H,4-7,10,13-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/b9-8-,12-11-/t26-,30-,31-,32+,36-/m1/s1
InChIKey
KNNRGBNFOIBVKN-BBQXBXLMSA-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] (7Z,10Z)-3-oxohexadeca-7,10-dienethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1015.29285 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1016.3001 289.5
[M+Na]+ 1038.2821 293.3
[M-H]- 1014.2856 289.5
[M+NH4]+ 1033.3267 290.0
[M+K]+ 1054.2560 285.7
[M+H-H2O]+ 998.29011 272.2
[M+HCOO]- 1060.2911 290.5
[M+CH3COO]- 1074.3067 293.0
[M+Na-2H]- 1036.2675 294.1
[M]+ 1015.2923 292.0
[M]- 1015.2934 292.0
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.