CID 156960946

3-methylnonanoylcarnitine

Structural Information

Molecular Formula
C17H34NO4
SMILES
CCCCCCC(C)CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C17H33NO4/c1-6-7-8-9-10-14(2)11-17(21)22-15(12-16(19)20)13-18(3,4)5/h14-15H,6-13H2,1-5H3/p+1
InChIKey
VTBJLRFVHJZQDV-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(3-methylnonanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.24878 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.25606 179.8
[M+Na]+ 339.23800 181.7
[M-H]- 315.24150 178.9
[M+NH4]+ 334.28260 197.9
[M+K]+ 355.21194 176.0
[M+H-H2O]+ 299.24604 176.7
[M+HCOO]- 361.24698 203.0
[M+CH3COO]- 375.26263 206.7
[M+Na-2H]- 337.22345 180.2
[M]+ 316.24823 183.8
[M]- 316.24933 183.8
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.