CID 91828287

3-oxooleoyl-coa

Structural Information

Molecular Formula
C39H66N7O18P3S
SMILES
CCCCCCCC/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/C39H66N7O18P3S/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/h11-12,25-26,28,32-34,38,50-51H,4-10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b12-11-/t28-,32-,33-,34+,38-/m1/s1
InChIKey
AVEYYKDEKGJVBU-BPMMELMSSA-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] (Z)-3-oxooctadec-9-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1045.3398 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1046.3471 298.2
[M+Na]+ 1068.3290 302.1
[M-H]- 1044.3325 298.2
[M+NH4]+ 1063.3736 298.7
[M+K]+ 1084.3030 294.2
[M+H-H2O]+ 1028.3371 280.7
[M+HCOO]- 1090.3380 299.0
[M+CH3COO]- 1104.3537 301.3
[M+Na-2H]- 1066.3145 303.1
[M]+ 1045.3393 300.7
[M]- 1045.3403 300.7
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.