CID 53481696

11z-octadecenylcarnitine

Structural Information

Molecular Formula
C25H48NO4
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H](CCC(=O)O)[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(26(2,3)4)21-22-24(27)28/h10-11,23H,5-9,12-22H2,1-4H3/p+1/b11-10-/t23-/m0/s1
InChIKey
HITOYGLMAFIRNI-JCKUYFFHSA-O
Compound name
[(1S)-3-carboxy-1-[(Z)-octadec-11-enoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

426.35834 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.36562 218.8
[M+Na]+ 449.34756 223.8
[M+NH4]+ 444.39216 192.3
[M+K]+ 465.32150 187.7
[M-H]- 425.35106 181.3
[M+Na-2H]- 447.33301 209.7
[M]+ 426.35779 219.1
[M]- 426.35889 219.1
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.