CID 62848

Diisodecyl glutarate

Structural Information

Molecular Formula

C₂₅H₄₈O₄

SMILES

CC(C)CCCCCCCOC(=O)CCCC(=O)OCCCCCCCC(C)C

InChI

InChI=1S/C25H48O4/c1-22(2)16-11-7-5-9-13-20-28-24(26)18-15-19-25(27)29-21-14-10-6-8-12-17-23(3)4/h22-23H,5-21H2,1-4H3

InChIKey

NKTBVFBHWIMHRL-UHFFFAOYSA-N

Compound name

bis(8-methylnonyl) pentanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 171
Patents: 412.35526 Da
Monoisotopic Mass: 8.7
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]+	413.36254	211.0
[M+Na]+	435.34448	222.0
[M+NH4]+	430.38908	222.6
[M+K]+	451.31842	219.6
[M-H]-	411.34798	209.8
[M+Na-2H]-	433.32993	207.8
[M]+	412.35471	217.6
[M]-	412.35581	217.6

Literature stripe

literature stripe

Patent stripe

patents stripe