CID 117846

Eicosanoic acid, butyl ester

Structural Information

Molecular Formula

C₂₄H₄₈O₂

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OCCCC

InChI

InChI=1S/C24H48O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(25)26-23-6-4-2/h3-23H2,1-2H3

InChIKey

WZRBMKGXBAVSQL-UHFFFAOYSA-N

Compound name

butyl icosanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 77
Patents: 368.36542 Da
Monoisotopic Mass: 10.9
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]+	369.372696	205.9
[M+Na]+	391.354638	205.8
[M-H]-	367.358144	202.9
[M+NH4]+	386.399243	218.6
[M+K]+	407.328578	201.6
[M+H-H2O]+	351.362680	198.0
[M+HCOO]-	413.363621	223.4
[M+CH3COO]-	427.379271	224.2
[M+Na-2H]-	389.340086	202.1
[M]+	368.36487142	215.6
[M]-	368.36596858	215.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe