CID 139947488

16-methylheptadecanoylcarnitine

Structural Information

Molecular Formula
C25H50NO4
SMILES
CC(C)CCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C25H49NO4/c1-22(2)18-16-14-12-10-8-6-7-9-11-13-15-17-19-25(29)30-23(20-24(27)28)21-26(3,4)5/h22-23H,6-21H2,1-5H3/p+1
InChIKey
PTGBTBDVYLVIRR-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(16-methylheptadecanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.374 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.38128 222.4
[M+Na]+ 451.36322 230.2
[M-H]- 427.36672 218.4
[M+NH4]+ 446.40782 227.4
[M+K]+ 467.33716 226.8
[M+H-H2O]+ 411.37126 217.9
[M+HCOO]- 473.37220 229.6
[M+CH3COO]- 487.38785 230.2
[M+Na-2H]- 449.34867 211.8
[M]+ 428.37345 221.7
[M]- 428.37455 221.7
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.