CID 81566

Ethyl stearoylacetate

Structural Information

Molecular Formula

C₂₂H₄₂O₃

SMILES

CCCCCCCCCCCCCCCCCC(=O)CC(=O)OCC

InChI

InChI=1S/C22H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20-22(24)25-4-2/h3-20H2,1-2H3

InChIKey

ZSZUZHXUJXYSMM-UHFFFAOYSA-N

Compound name

ethyl 3-oxoicosanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 65
Patents: 354.3134 Da
Monoisotopic Mass: 8.7
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]+	355.32068	196.0
[M+Na]+	377.30262	202.3
[M+NH4]+	372.34722	200.2
[M+K]+	393.27656	194.6
[M-H]-	353.30612	193.5
[M+Na-2H]-	375.28807	194.7
[M]+	354.31285	195.8
[M]-	354.31395	195.8

Literature stripe

literature stripe

Patent stripe

patents stripe