CID 156961431

3-methylhexanoylcarnitine

Structural Information

Molecular Formula
C14H28NO4
SMILES
CCCC(C)CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C14H27NO4/c1-6-7-11(2)8-14(18)19-12(9-13(16)17)10-15(3,4)5/h11-12H,6-10H2,1-5H3/p+1
InChIKey
PDLRQDVAXMTAAB-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(3-methylhexanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.20184 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.20912 164.8
[M+Na]+ 297.19106 172.3
[M+NH4]+ 292.23566 170.2
[M+K]+ 313.16500 170.7
[M-H]- 273.19456 163.2
[M+Na-2H]- 295.17651 165.3
[M]+ 274.20129 165.3
[M]- 274.20239 165.3
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.