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 301.8
[M+Na]+ 1084.3239 309.9
[M+NH4]+ 1079.3685 306.4
[M+K]+ 1100.2979 302.6
[M-H]- 1060.3274 301.3
[M+Na-2H]- 1082.3094 307.0
[M]+ 1061.3342 305.3
[M]- 1061.3352 305.3
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.