CID 156961459

3-methyloctanedioylcarnitine

Structural Information

Molecular Formula
C16H30NO6
SMILES
CC(CCCCC(=O)O)CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C16H29NO6/c1-12(7-5-6-8-14(18)19)9-16(22)23-13(10-15(20)21)11-17(2,3)4/h12-13H,5-11H2,1-4H3,(H-,18,19,20,21)/p+1
InChIKey
VATVHKBSOGPRRU-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(7-carboxy-3-methylheptanoyl)oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.2073 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.21458 178.2
[M+Na]+ 355.19652 195.7
[M-H]- 331.20002 189.6
[M+NH4]+ 350.24112 193.7
[M+K]+ 371.17046 174.7
[M+H-H2O]+ 315.20456 175.2
[M+HCOO]- 377.20550 194.9
[M+CH3COO]- 391.22115 204.9
[M+Na-2H]- 353.18197 177.9
[M]+ 332.20675 186.2
[M]- 332.20785 186.2
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.