CID 6420711

Oxalic acid, isobutyl hexadecyl ester

Structural Information

Molecular Formula

C₂₂H₄₂O₄

SMILES

CCCCCCCCCCCCCCCCOC(=O)C(=O)OCC(C)C

InChI

InChI=1S/C22H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(23)22(24)26-19-20(2)3/h20H,4-19H2,1-3H3

InChIKey

SATRYENSMUUWJB-UHFFFAOYSA-N

Compound name

1-O-hexadecyl 2-O-(2-methylpropyl) oxalate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 370.30832 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]+	371.315596	202.6
[M+Na]+	393.297538	203.3
[M-H]-	369.301044	200.2
[M+NH4]+	388.342143	209.0
[M+K]+	409.271478	201.1
[M+H-H2O]+	353.305580	195.1
[M+HCOO]-	415.306521	214.1
[M+CH3COO]-	429.322171	221.4
[M+Na-2H]-	391.282986	197.5
[M]+	370.30777142	212.2
[M]-	370.30886858	212.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.