CID 71464542

3-hydroxytetradecanoylcarnitine

Structural Information

Molecular Formula
C21H42NO5
SMILES
CCCCCCCCCCCC(CC(=O)OC(CC(=O)O)C[N+](C)(C)C)O
InChI
InChI=1S/C21H41NO5/c1-5-6-7-8-9-10-11-12-13-14-18(23)15-21(26)27-19(16-20(24)25)17-22(2,3)4/h18-19,23H,5-17H2,1-4H3/p+1
InChIKey
GFAZJTUXMHGTOC-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(3-hydroxytetradecanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

60
Patents

388.3063 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.31358 208.3
[M+Na]+ 411.29552 215.3
[M-H]- 387.29902 206.0
[M+NH4]+ 406.34012 211.9
[M+K]+ 427.26946 210.2
[M+H-H2O]+ 371.30356 197.4
[M+HCOO]- 433.30450 215.4
[M+CH3COO]- 447.32015 217.8
[M+Na-2H]- 409.28097 198.5
[M]+ 388.30575 206.6
[M]- 388.30685 206.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe