CID 118987278

O,o-tert-butyl o-docosyl monoperoxyoxalate

Structural Information

Molecular Formula

C₂₈H₅₄O₅

SMILES

CCCCCCCCCCCCCCCCCCCCCCOC(=O)C(=O)OOCCCC

InChI

InChI=1S/C28H54O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-31-27(29)28(30)33-32-26-6-4-2/h3-26H2,1-2H3

InChIKey

LWNKIXBLUXUHDO-UHFFFAOYSA-N

Compound name

docosyl 2-butylperoxy-2-oxoacetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 470.39713 Da
Monoisotopic Mass: 12.7
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]+	471.404406	230.2
[M+Na]+	493.386348	236.6
[M-H]-	469.389854	218.0
[M+NH4]+	488.430953	233.0
[M+K]+	509.360288	234.2
[M+H-H2O]+	453.394390	231.9
[M+HCOO]-	515.395331	239.2
[M+CH3COO]-	529.410981	239.8
[M+Na-2H]-	491.371796	217.4
[M]+	470.39658142	231.3
[M]-	470.39767858	231.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.