CID 156961015

5-methyltridecanoylcarnitine

Structural Information

Molecular Formula
C21H42NO4
SMILES
CCCCCCCCC(C)CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C21H41NO4/c1-6-7-8-9-10-11-13-18(2)14-12-15-21(25)26-19(16-20(23)24)17-22(3,4)5/h18-19H,6-17H2,1-5H3/p+1
InChIKey
BOUAFNHBYRHEKZ-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(5-methyltridecanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.31137 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.31865 198.6
[M+Na]+ 395.30059 216.2
[M-H]- 371.30409 205.1
[M+NH4]+ 390.34519 212.8
[M+K]+ 411.27453 192.2
[M+H-H2O]+ 355.30863 194.7
[M+HCOO]- 417.30957 216.4
[M+CH3COO]- 431.32522 218.5
[M+Na-2H]- 393.28604 196.9
[M]+ 372.31082 207.4
[M]- 372.31192 207.4
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.