CID 3023587

Butyl 16-methylheptadecanoate

Structural Information

Molecular Formula

C₂₂H₄₄O₂

SMILES

CCCCOC(=O)CCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C22H44O2/c1-4-5-20-24-22(23)19-17-15-13-11-9-7-6-8-10-12-14-16-18-21(2)3/h21H,4-20H2,1-3H3

InChIKey

BKEUNIPSDCRXQK-UHFFFAOYSA-N

Compound name

butyl 16-methylheptadecanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1566
Patents: 340.33414 Da
Monoisotopic Mass: 9.5
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]+	341.34142	197.9
[M+Na]+	363.32336	198.5
[M-H]-	339.32686	195.4
[M+NH4]+	358.36796	211.7
[M+K]+	379.29730	195.3
[M+H-H2O]+	323.33140	190.5
[M+HCOO]-	385.33234	215.1
[M+CH3COO]-	399.34799	219.1
[M+Na-2H]-	361.30881	193.9
[M]+	340.33359	206.1
[M]-	340.33469	206.1

Literature stripe

literature stripe

Patent stripe

patents stripe