CID 156961453

5-methyloctanoylcarnitine

Structural Information

Molecular Formula
C16H32NO4
SMILES
CCCC(C)CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C16H31NO4/c1-6-8-13(2)9-7-10-16(20)21-14(11-15(18)19)12-17(3,4)5/h13-14H,6-12H2,1-5H3/p+1
InChIKey
UREFFZPAEXFSPW-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(5-methyloctanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.23312 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.24040 173.4
[M+Na]+ 325.22234 180.6
[M+NH4]+ 320.26694 178.5
[M+K]+ 341.19628 178.5
[M-H]- 301.22584 171.8
[M+Na-2H]- 323.20779 173.5
[M]+ 302.23257 173.8
[M]- 302.23367 173.8
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.