CID 171119060

3s-hydroxy-9z,12z,15z-octadecatrienoyl-coa

Structural Information

Molecular Formula
C39H64N7O18P3S
SMILES
CC/C=C\C/C=C\C/C=C\CCCCC[C@@H](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)O
InChI
InChI=1S/C39H64N7O18P3S/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/h5-6,8-9,11-12,25-28,32-34,38,47,50-51H,4,7,10,13-24H2,1-3H3,(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-/t27-,28+,32+,33+,34-,38+/m0/s1
InChIKey
UYURWTDDQDSRFF-ONWXAAPLSA-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] (3S,9Z,12Z,15Z)-3-hydroxyoctadeca-9,12,15-trienethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1043.3241 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1044.3314 296.6
[M+Na]+ 1066.3133 300.2
[M-H]- 1042.3168 296.5
[M+NH4]+ 1061.3579 297.0
[M+K]+ 1082.2873 292.9
[M+H-H2O]+ 1026.3214 278.9
[M+HCOO]- 1088.3223 297.3
[M+CH3COO]- 1102.3380 299.6
[M+Na-2H]- 1064.2988 301.4
[M]+ 1043.3236 298.6
[M]- 1043.3246 298.6
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.