CID 54212626

3-hydroxyoctadecanoylcarnitine

Structural Information

Molecular Formula
C25H50NO5
SMILES
CCCCCCCCCCCCCCCC(CC(=O)OC(CC(=O)O)C[N+](C)(C)C)O
InChI
InChI=1S/C25H49NO5/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/h22-23,27H,5-21H2,1-4H3/p+1
InChIKey
PWZJXSPDNGIODC-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(3-hydroxyoctadecanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

55
Patents

444.3689 Da
Monoisotopic Mass

6.8
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

literature stripe

Patent stripe

patents stripe