CID 156962429

12-hydroxyicosanoylcarnitine

Structural Information

Molecular Formula
C27H54NO5
SMILES
CCCCCCCCC(CCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)O
InChI
InChI=1S/C27H53NO5/c1-5-6-7-8-13-16-19-24(29)20-17-14-11-9-10-12-15-18-21-27(32)33-25(22-26(30)31)23-28(2,3)4/h24-25,29H,5-23H2,1-4H3/p+1
InChIKey
SOEGPOBGNZUPLF-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(12-hydroxyicosanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.4002 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.40748 228.5
[M+Na]+ 495.38942 204.7
[M+NH4]+ 490.43402 204.0
[M+K]+ 511.36336 198.6
[M-H]- 471.39292 192.9
[M+Na-2H]- 493.37487 219.5
[M]+ 472.39965 198.9
[M]- 472.40075 198.9
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.