CID 71464573

3-hydroxyeicosanoylcarnitine

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

472.4002 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.40748 230.2
[M+Na]+ 495.38942 236.0
[M-H]- 471.39292 225.6
[M+NH4]+ 490.43402 233.5
[M+K]+ 511.36336 233.4
[M+H-H2O]+ 455.39746 224.4
[M+HCOO]- 517.39840 234.8
[M+CH3COO]- 531.41405 235.2
[M+Na-2H]- 493.37487 217.6
[M]+ 472.39965 227.9
[M]- 472.40075 227.9
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

patents stripe