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

3
Annotation Hits: 1
References: 82
Patents: 456.40527 Da
Monoisotopic Mass: 9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	457.41255	230.9
[M+Na]+	479.39449	237.8
[M-H]-	455.39799	224.6
[M+NH4]+	474.43909	234.2
[M+K]+	495.36843	234.7
[M+H-H2O]+	439.40253	225.6
[M+HCOO]-	501.40347	239.6
[M+CH3COO]-	515.41912	235.3
[M+Na-2H]-	477.37994	218.7
[M]+	456.40472	229.9
[M]-	456.40582	229.9

Literature stripe

literature stripe

Patent stripe

patents stripe