CID 71464557

3-hydroxylinoleoylcarnitine

Structural Information

Molecular Formula
C25H46NO5
SMILES
CCCCC/C=C\C/C=C\CCCCCC(CC(=O)OC(CC(=O)O)C[N+](C)(C)C)O
InChI
InChI=1S/C25H45NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)19-25(30)31-23(20-24(28)29)21-26(2,3)4/h9-10,12-13,22-23,27H,5-8,11,14-21H2,1-4H3/p+1/b10-9-,13-12-
InChIKey
WQYXCASYXUFNSI-UTJQPWESSA-O
Compound name
[3-carboxy-2-[(9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

440.3376 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.34488 217.9
[M+Na]+ 463.32682 225.4
[M-H]- 439.33032 215.7
[M+NH4]+ 458.37142 222.0
[M+K]+ 479.30076 221.0
[M+H-H2O]+ 423.33486 212.6
[M+HCOO]- 485.33580 225.1
[M+CH3COO]- 499.35145 226.3
[M+Na-2H]- 461.31227 207.4
[M]+ 440.33705 215.4
[M]- 440.33815 215.4
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.