CID 5236785

Arachidyl carnitine

Structural Information

Molecular Formula
C27H54NO4
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C27H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h25H,5-24H2,1-4H3/p+1
InChIKey
SVJLJQBGUITFLI-UHFFFAOYSA-O
Compound name
(3-carboxy-2-icosanoyloxypropyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

77
Patents

456.40527 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.41255 228.8
[M+Na]+ 479.39449 233.1
[M+NH4]+ 474.43909 201.9
[M+K]+ 495.36843 197.1
[M-H]- 455.39799 189.5
[M+Na-2H]- 477.37994 219.7
[M]+ 456.40472 228.7
[M]- 456.40582 228.7
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