CID 171119041

3-oxo-6z,9z,12z,15z-octadecatetraenoyl-coa

Structural Information

Molecular Formula
C39H60N7O18P3S
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=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/C39H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h5-6,8-9,11-12,14-15,25-26,28,32-34,38,50-51H,4,7,10,13,16-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b6-5-,9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1
InChIKey
MXTHMNFQLADRIE-USWKVXSKSA-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] (6Z,9Z,12Z,15Z)-3-oxooctadeca-6,9,12,15-tetraenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1039.2928 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1040.3001 291.6
[M+Na]+ 1062.2820 295.2
[M-H]- 1038.2855 291.8
[M+NH4]+ 1057.3266 292.1
[M+K]+ 1078.2560 287.3
[M+H-H2O]+ 1022.2901 274.0
[M+HCOO]- 1084.2910 292.5
[M+CH3COO]- 1098.3067 295.0
[M+Na-2H]- 1060.2675 296.3
[M]+ 1039.2923 294.0
[M]- 1039.2933 294.0
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.