CID 91452472

3-oxooctadecanoylcarnitine

Structural Information

Molecular Formula
C25H48NO5
SMILES
CCCCCCCCCCCCCCCC(=O)CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C25H47NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)19-25(30)31-23(20-24(28)29)21-26(2,3)4/h23H,5-21H2,1-4H3/p+1
InChIKey
GXDXIJJGYLXXEQ-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(3-oxooctadecanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

442.35324 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.36052 221.0
[M+Na]+ 465.34246 228.9
[M-H]- 441.34596 218.3
[M+NH4]+ 460.38706 227.1
[M+K]+ 481.31640 225.0
[M+H-H2O]+ 425.35050 216.8
[M+HCOO]- 487.35144 229.0
[M+CH3COO]- 501.36709 231.0
[M+Na-2H]- 463.32791 210.7
[M]+ 442.35269 220.2
[M]- 442.35379 220.2
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