CID 66933

Diethylene glycol dipelargonate

Structural Information

Molecular Formula

C₂₂H₄₂O₅

SMILES

CCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCCC

InChI

InChI=1S/C22H42O5/c1-3-5-7-9-11-13-15-21(23)26-19-17-25-18-20-27-22(24)16-14-12-10-8-6-4-2/h3-20H2,1-2H3

InChIKey

RTGQGAXEHFZMBG-UHFFFAOYSA-N

Compound name

2-(2-nonanoyloxyethoxy)ethyl nonanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 684
Patents: 386.30322 Da
Monoisotopic Mass: 6.9
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]+	387.31050	201.2
[M+Na]+	409.29244	206.5
[M+NH4]+	404.33704	213.1
[M+K]+	425.26638	210.9
[M-H]-	385.29594	197.6
[M+Na-2H]-	407.27789	199.0
[M]+	386.30267	200.4
[M]-	386.30377	200.4

Literature stripe

literature stripe

Patent stripe

patents stripe