CID 86289628

(9z,12z)-heptadecadienoyl-coa(4-)

Structural Information

Molecular Formula
C38H64N7O17P3S
SMILES
CCCC/C=C\C/C=C\CCCCCCCC(=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/C38H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h7-8,10-11,25-27,31-33,37,48-49H,4-6,9,12-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/b8-7-,11-10-/t27-,31-,32-,33+,37-/m1/s1
InChIKey
ZCWCVEASRCTNOG-USRQLYQFSA-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] (9Z,12Z)-heptadeca-9,12-dienethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1015.3292 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1016.3365 295.1
[M+Na]+ 1038.3184 299.6
[M-H]- 1014.3219 294.3
[M+NH4]+ 1033.3630 295.6
[M+K]+ 1054.2924 291.9
[M+H-H2O]+ 998.32646 277.8
[M+HCOO]- 1060.3274 296.0
[M+CH3COO]- 1074.3431 298.4
[M+Na-2H]- 1036.3039 298.5
[M]+ 1015.3287 296.9
[M]- 1015.3297 296.9
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.