CID 90852686

3-oxohexadecanoylcarnitine

Structural Information

Molecular Formula
C23H44NO5
SMILES
CCCCCCCCCCCCCC(=O)CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C23H43NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)17-23(28)29-21(18-22(26)27)19-24(2,3)4/h21H,5-19H2,1-4H3/p+1
InChIKey
OQAKPOJJHLCBPJ-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(3-oxohexadecanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

414.32196 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.32924 213.7
[M+Na]+ 437.31118 221.9
[M-H]- 413.31468 211.8
[M+NH4]+ 432.35578 219.8
[M+K]+ 453.28512 217.2
[M+H-H2O]+ 397.31922 209.8
[M+HCOO]- 459.32016 222.5
[M+CH3COO]- 473.33581 225.2
[M+Na-2H]- 435.29663 204.3
[M]+ 414.32141 213.1
[M]- 414.32251 213.1
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

patents stripe