CID 3006797

Stearoyl-l-carnitine

Structural Information

Molecular Formula
C25H50NO4
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3/p+1/t23-/m1/s1
InChIKey
FNPHNLNTJNMAEE-HSZRJFAPSA-O
Compound name
[(2R)-3-carboxy-2-octadecanoyloxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

26
References

1044
Patents

428.374 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.38128 223.6
[M+Na]+ 451.36322 230.9
[M-H]- 427.36672 218.1
[M+NH4]+ 446.40782 227.0
[M+K]+ 467.33716 226.9
[M+H-H2O]+ 411.37126 218.6
[M+HCOO]- 473.37220 233.2
[M+CH3COO]- 487.38785 229.5
[M+Na-2H]- 449.34867 212.3
[M]+ 428.37345 222.8
[M]- 428.37455 222.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe