CID 87076414

O-(2-octadecenoyl)carnitine

Structural Information

Molecular Formula
C25H48NO4
SMILES
CCCCCCCCCCCCCCCC=CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h19-20,23H,5-18,21-22H2,1-4H3/p+1
InChIKey
YIGBMCKQXUEBKC-UHFFFAOYSA-O
Compound name
(3-carboxy-2-octadec-2-enoyloxypropyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

109
Patents

426.35834 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.36562 221.1
[M+Na]+ 449.34756 229.0
[M-H]- 425.35106 216.4
[M+NH4]+ 444.39216 224.9
[M+K]+ 465.32150 224.6
[M+H-H2O]+ 409.35560 216.2
[M+HCOO]- 471.35654 231.5
[M+CH3COO]- 485.37219 227.9
[M+Na-2H]- 447.33301 210.4
[M]+ 426.35779 220.1
[M]- 426.35889 220.1
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

patents stripe