CID 156961447

3-methylheptanedioylcarnitine

Structural Information

Molecular Formula
C15H28NO6
SMILES
CC(CCCC(=O)O)CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C15H27NO6/c1-11(6-5-7-13(17)18)8-15(21)22-12(9-14(19)20)10-16(2,3)4/h11-12H,5-10H2,1-4H3,(H-,17,18,19,20)/p+1
InChIKey
FFVIWPKOCWPZMF-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(6-carboxy-3-methylhexanoyl)oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.19165 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.19893 173.4
[M+Na]+ 341.18087 175.6
[M-H]- 317.18437 186.2
[M+NH4]+ 336.22547 190.0
[M+K]+ 357.15481 170.6
[M+H-H2O]+ 301.18891 170.7
[M+HCOO]- 363.18985 191.6
[M+CH3COO]- 377.20550 202.0
[M+Na-2H]- 339.16632 173.7
[M]+ 318.19110 182.6
[M]- 318.19220 182.6
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.