CID 156961457

3-methyloctanoylcarnitine

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.23312 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.24040 175.0
[M+Na]+ 325.22234 177.4
[M-H]- 301.22584 174.4
[M+NH4]+ 320.26694 194.1
[M+K]+ 341.19628 172.0
[M+H-H2O]+ 285.23038 172.1
[M+HCOO]- 347.23132 199.6
[M+CH3COO]- 361.24697 203.7
[M+Na-2H]- 323.20779 175.9
[M]+ 302.23257 178.7
[M]- 302.23367 178.7
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.