CID 156960956

5-methyldecanoylcarnitine

Structural Information

Molecular Formula
C18H36NO4
SMILES
CCCCCC(C)CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C18H35NO4/c1-6-7-8-10-15(2)11-9-12-18(22)23-16(13-17(20)21)14-19(3,4)5/h15-16H,6-14H2,1-5H3/p+1
InChIKey
PAXKQGNNVZHTTG-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(5-methyldecanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.26443 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.27171 184.5
[M+Na]+ 353.25365 186.1
[M-H]- 329.25715 183.4
[M+NH4]+ 348.29825 201.6
[M+K]+ 369.22759 180.1
[M+H-H2O]+ 313.26169 181.2
[M+HCOO]- 375.26263 206.4
[M+CH3COO]- 389.27828 209.7
[M+Na-2H]- 351.23910 184.4
[M]+ 330.26388 188.9
[M]- 330.26498 188.9
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.