CID 156961439

4-methylheptanoylcarnitine

Structural Information

Molecular Formula
C15H30NO4
SMILES
CCCC(C)CCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C15H29NO4/c1-6-7-12(2)8-9-15(19)20-13(10-14(17)18)11-16(3,4)5/h12-13H,6-11H2,1-5H3/p+1
InChIKey
LZPPUOVHBXZDDN-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(4-methylheptanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.21747 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.22475 170.3
[M+Na]+ 311.20669 173.1
[M-H]- 287.21019 169.8
[M+NH4]+ 306.25129 190.3
[M+K]+ 327.18063 167.9
[M+H-H2O]+ 271.21473 167.5
[M+HCOO]- 333.21567 187.7
[M+CH3COO]- 347.23132 200.8
[M+Na-2H]- 309.19214 171.7
[M]+ 288.21692 173.5
[M]- 288.21802 173.5
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.