CID 3072517

Undecanoyl carnitine

Structural Information

Molecular Formula
C18H36NO4
SMILES
CCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C18H35NO4/c1-5-6-7-8-9-10-11-12-13-18(22)23-16(14-17(20)21)15-19(2,3)4/h16H,5-15H2,1-4H3/p+1
InChIKey
FPUYBGZEWPJSDX-UHFFFAOYSA-O
Compound name
(3-carboxy-2-undecanoyloxypropyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

30
Patents

330.26443 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.27171 185.1
[M+Na]+ 353.25365 186.8
[M-H]- 329.25715 183.9
[M+NH4]+ 348.29825 201.2
[M+K]+ 369.22759 180.3
[M+H-H2O]+ 313.26169 181.6
[M+HCOO]- 375.26263 209.8
[M+CH3COO]- 389.27828 208.9
[M+Na-2H]- 351.23910 186.1
[M]+ 330.26388 190.1
[M]- 330.26498 190.1
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

patents stripe