CID 89482

Bis(2-ethylhexyl) glutarate

Structural Information

Molecular Formula

C₂₁H₄₀O₄

SMILES

CCCCC(CC)COC(=O)CCCC(=O)OCC(CC)CCCC

InChI

InChI=1S/C21H40O4/c1-5-9-12-18(7-3)16-24-20(22)14-11-15-21(23)25-17-19(8-4)13-10-6-2/h18-19H,5-17H2,1-4H3

InChIKey

ABXLQQAKBRIHIT-UHFFFAOYSA-N

Compound name

bis(2-ethylhexyl) pentanedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 160
Patents: 356.29266 Da
Monoisotopic Mass: 6.5
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]+	357.29994	194.0
[M+Na]+	379.28188	199.3
[M+NH4]+	374.32648	208.5
[M+K]+	395.25582	194.1
[M-H]-	355.28538	190.5
[M+Na-2H]-	377.26733	191.8
[M]+	356.29211	193.2
[M]-	356.29321	193.2

Literature stripe

literature stripe

Patent stripe

patents stripe