CID 13584

Methyl behenate

Structural Information

Molecular Formula

C₂₃H₄₆O₂

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC

InChI

InChI=1S/C23H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h3-22H2,1-2H3

InChIKey

QSQLTHHMFHEFIY-UHFFFAOYSA-N

Compound name

methyl docosanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 4
References: 3168
Patents: 354.3498 Da
Monoisotopic Mass: 11.2
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]+	355.357076	201.5
[M+Na]+	377.339018	201.8
[M-H]-	353.342524	198.7
[M+NH4]+	372.383623	214.7
[M+K]+	393.312958	197.9
[M+H-H2O]+	337.347060	193.8
[M+HCOO]-	399.348001	219.4
[M+CH3COO]-	413.363651	221.3
[M+Na-2H]-	375.324466	198.2
[M]+	354.34925142	210.8
[M]-	354.35034858	210.8

Literature stripe

literature stripe

Patent stripe

patents stripe