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]+ 457.33980 219.3
[M+Na]+ 479.32174 226.1
[M-H]- 455.32524 217.6
[M+NH4]+ 474.36634 224.1
[M+K]+ 495.29568 221.8
[M+H-H2O]+ 439.32978 214.1
[M+HCOO]- 501.33072 226.3
[M+CH3COO]- 515.34637 228.8
[M+Na-2H]- 477.30719 208.4
[M]+ 456.33197 216.9
[M]- 456.33307 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.