CID 71464559

3-hydroxyoleoylcarnitine

Structural Information

Molecular Formula
C25H48NO5
SMILES
CCCCCCCC/C=C\CCCCCC(CC(=O)OC(CC(=O)O)C[N+](C)(C)C)O
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/h12-13,22-23,27H,5-11,14-21H2,1-4H3/p+1/b13-12-
InChIKey
YBCVTTMMURGSEY-SEYXRHQNSA-O
Compound name
[3-carboxy-2-[(Z)-3-hydroxyoctadec-9-enoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

442.35324 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.36052 220.4
[M+Na]+ 465.34246 227.2
[M-H]- 441.34596 217.4
[M+NH4]+ 460.38706 224.2
[M+K]+ 481.31640 223.3
[M+H-H2O]+ 425.35050 215.0
[M+HCOO]- 487.35144 226.7
[M+CH3COO]- 501.36709 227.8
[M+Na-2H]- 463.32791 209.3
[M]+ 442.35269 218.1
[M]- 442.35379 218.1
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

No patent data available for this compound.