CID 71464571

O-[(9z)-17-carboxyheptadec-9-enoyl]carnitine

Structural Information

Molecular Formula
C25H46NO6
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC(=O)O
InChI
InChI=1S/C25H45NO6/c1-26(2,3)21-22(20-24(29)30)32-25(31)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23(27)28/h4-5,22H,6-21H2,1-3H3,(H-,27,28,29,30)/p+1/b5-4-
InChIKey
CYPBWZKNUDFJJE-PLNGDYQASA-O
Compound name
[3-carboxy-2-[(Z)-17-carboxyheptadec-9-enoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.33252 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.339796 219.3
[M+Na]+ 479.321738 226.1
[M-H]- 455.325244 217.6
[M+NH4]+ 474.366343 224.1
[M+K]+ 495.295678 221.8
[M+H-H2O]+ 439.329780 214.1
[M+HCOO]- 501.330721 226.3
[M+CH3COO]- 515.346371 228.8
[M+Na-2H]- 477.307186 208.4
[M]+ 456.33197142 216.9
[M]- 456.33306858 216.9
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.