CID 91820431

18-carboxyl oleoyl-coa

Structural Information

Molecular Formula
C39H66N7O19P3S
SMILES
CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCC/C=C\CCCCCCCC(=O)O)O
InChI
InChI=1S/C39H66N7O19P3S/c1-39(2,34(52)37(53)42-20-19-28(47)41-21-22-69-30(50)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-29(48)49)24-62-68(59,60)65-67(57,58)61-23-27-33(64-66(54,55)56)32(51)38(63-27)46-26-45-31-35(40)43-25-44-36(31)46/h3-4,25-27,32-34,38,51-52H,5-24H2,1-2H3,(H,41,47)(H,42,53)(H,48,49)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/b4-3-/t27-,32-,33-,34+,38-/m1/s1
InChIKey
IISWKVFHQLAOMW-BTFUZUOASA-N
Compound name
(Z)-18-[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]ethylsulfanyl]-18-oxooctadec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

1061.3347 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1062.3420 300.8
[M+Na]+ 1084.3239 304.2
[M-H]- 1060.3274 300.8
[M+NH4]+ 1079.3685 301.1
[M+K]+ 1100.2979 296.9
[M+H-H2O]+ 1044.3320 283.4
[M+HCOO]- 1106.3329 301.3
[M+CH3COO]- 1120.3486 303.5
[M+Na-2H]- 1082.3094 305.7
[M]+ 1061.3342 301.7
[M]- 1061.3352 301.7
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.