CID 156961463

2,4-dimethylheptanedioylcarnitine

Structural Information

Molecular Formula
C16H30NO6
SMILES
CC(CCC(=O)O)CC(C)C(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C16H29NO6/c1-11(6-7-14(18)19)8-12(2)16(22)23-13(9-15(20)21)10-17(3,4)5/h11-13H,6-10H2,1-5H3,(H-,18,19,20,21)/p+1
InChIKey
JLKURPCSDKNQGL-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(6-carboxy-2,4-dimethylhexanoyl)oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.2073 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.21458 177.1
[M+Na]+ 355.19652 195.1
[M-H]- 331.20002 189.9
[M+NH4]+ 350.24112 194.2
[M+K]+ 371.17046 174.1
[M+H-H2O]+ 315.20456 174.4
[M+HCOO]- 377.20550 191.5
[M+CH3COO]- 391.22115 205.8
[M+Na-2H]- 353.18197 175.8
[M]+ 332.20675 185.3
[M]- 332.20785 185.3
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.