CID 156962343

13-hydroxyoctadecanoylcarnitine

Structural Information

Molecular Formula
C25H50NO5
SMILES
CCCCCC(CCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)O
InChI
InChI=1S/C25H49NO5/c1-5-6-14-17-22(27)18-15-12-10-8-7-9-11-13-16-19-25(30)31-23(20-24(28)29)21-26(2,3)4/h22-23,27H,5-21H2,1-4H3/p+1
InChIKey
DLMLREHNHPYYRN-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(13-hydroxyoctadecanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.3689 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.37618 223.0
[M+Na]+ 467.35812 229.2
[M-H]- 443.36162 219.1
[M+NH4]+ 462.40272 226.4
[M+K]+ 483.33206 225.8
[M+H-H2O]+ 427.36616 217.5
[M+HCOO]- 489.36710 228.4
[M+CH3COO]- 503.38275 229.4
[M+Na-2H]- 465.34357 211.3
[M]+ 444.36835 220.8
[M]- 444.36945 220.8
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

No patent data available for this compound.