CID 71581018

(9z,12z)-3-oxolinoleoyl-coa

Structural Information

Molecular Formula
C39H64N7O18P3S
SMILES
CCCCC/C=C\C/C=C\CCCCCC(=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/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/h8-9,11-12,25-26,28,32-34,38,50-51H,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)/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1
InChIKey
XROJENOQBXZHJA-RRNJGNTNSA-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)-3-oxooctadeca-9,12-dienethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1043.3241 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1044.3314 296.0
[M+Na]+ 1066.3133 299.8
[M-H]- 1042.3168 296.1
[M+NH4]+ 1061.3579 296.5
[M+K]+ 1082.2873 291.9
[M+H-H2O]+ 1026.3214 278.5
[M+HCOO]- 1088.3223 296.9
[M+CH3COO]- 1102.3380 299.2
[M+Na-2H]- 1064.2988 300.8
[M]+ 1043.3236 298.5
[M]- 1043.3246 298.5
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.