CID 69397

Isopentyl stearate

Structural Information

Molecular Formula

C₂₃H₄₆O₂

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCCC(C)C

InChI

InChI=1S/C23H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(24)25-21-20-22(2)3/h22H,4-21H2,1-3H3

InChIKey

WDQOEAOLRIMQDA-UHFFFAOYSA-N

Compound name

3-methylbutyl octadecanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1040
Patents: 354.3498 Da
Monoisotopic Mass: 10.2
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]+	355.35708	198.6
[M+Na]+	377.33902	205.2
[M+NH4]+	372.38362	203.5
[M+K]+	393.31296	196.8
[M-H]-	353.34252	196.9
[M+Na-2H]-	375.32447	197.6
[M]+	354.34925	198.7
[M]-	354.35035	198.7

Literature stripe

literature stripe

Patent stripe

patents stripe