CID 53477804

Heptadecanoyl carnitine

Structural Information

Molecular Formula
C24H48NO4
SMILES
CCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C24H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)29-22(20-23(26)27)21-25(2,3)4/h22H,5-21H2,1-4H3/p+1
InChIKey
DWSFAVOTORHAAL-UHFFFAOYSA-O
Compound name
(3-carboxy-2-heptadecanoyloxypropyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

8
Patents

414.35834 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.36562 219.9
[M+Na]+ 437.34756 227.4
[M-H]- 413.35106 214.8
[M+NH4]+ 432.39216 223.4
[M+K]+ 453.32150 223.0
[M+H-H2O]+ 397.35560 215.0
[M+HCOO]- 459.35654 229.9
[M+CH3COO]- 473.37219 226.6
[M+Na-2H]- 435.33301 209.1
[M]+ 414.35779 219.3
[M]- 414.35889 219.3
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

No patent data available for this compound.