CID 6441393

Oleoylcarnitine

Structural Information

Molecular Formula
C25H48NO4
SMILES
CCCCCCCC/C=C/CCCCCCCC(=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/h12-13,23H,5-11,14-22H2,1-4H3/p+1/b13-12+
InChIKey
IPOLTUVFXFHAHI-OUKQBFOZSA-O
Compound name
[3-carboxy-2-[(E)-octadec-9-enoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

10
References

416
Patents

426.35834 Da
Monoisotopic Mass

7.2
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.