CID 566668

Dimethyl icosanedioate

Structural Information

Molecular Formula

C₂₂H₄₂O₄

SMILES

COC(=O)CCCCCCCCCCCCCCCCCCC(=O)OC

InChI

InChI=1S/C22H42O4/c1-25-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)26-2/h3-20H2,1-2H3

InChIKey

PODMJVMUYCFFMK-UHFFFAOYSA-N

Compound name

dimethyl icosanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 93
Patents: 370.30832 Da
Monoisotopic Mass: 8.4
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	201.8
[M+Na]+	393.297538	202.5
[M-H]-	369.301044	199.2
[M+NH4]+	388.342143	207.2
[M+K]+	409.271478	199.8
[M+H-H2O]+	353.305580	194.1
[M+HCOO]-	415.306521	216.2
[M+CH3COO]-	429.322171	221.3
[M+Na-2H]-	391.282986	198.0
[M]+	370.30777142	212.1
[M]-	370.30886858	212.1

Literature stripe

literature stripe

Patent stripe

patents stripe