CID 53477802

4,8 dimethylnonanoyl carnitine

Structural Information

Molecular Formula
C18H36NO4
SMILES
CC(C)CCCC(C)CCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C18H35NO4/c1-14(2)8-7-9-15(3)10-11-18(22)23-16(12-17(20)21)13-19(4,5)6/h14-16H,7-13H2,1-6H3/p+1
InChIKey
DDTDJDZHDFMZED-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(4,8-dimethylnonanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

2
Patents

330.26443 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.27171 183.6
[M+Na]+ 353.25365 185.0
[M-H]- 329.25715 182.6
[M+NH4]+ 348.29825 202.0
[M+K]+ 369.22759 179.6
[M+H-H2O]+ 313.26169 180.5
[M+HCOO]- 375.26263 202.9
[M+CH3COO]- 389.27828 210.4
[M+Na-2H]- 351.23910 182.3
[M]+ 330.26388 187.3
[M]- 330.26498 187.3
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.