CID 583664

Dimenthyl glutarate

Structural Information

Molecular Formula

C₂₅H₄₄O₄

SMILES

CC1CCC(C(C1)OC(=O)CCCC(=O)OC2CC(CCC2C(C)C)C)C(C)C

InChI

InChI=1S/C25H44O4/c1-16(2)20-12-10-18(5)14-22(20)28-24(26)8-7-9-25(27)29-23-15-19(6)11-13-21(23)17(3)4/h16-23H,7-15H2,1-6H3

InChIKey

IVFWZYOGAYVLRF-UHFFFAOYSA-N

Compound name

bis(5-methyl-2-propan-2-ylcyclohexyl) pentanedioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 999
Patents: 408.32397 Da
Monoisotopic Mass: 7.2
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]+	409.33125	205.1
[M+Na]+	431.31319	204.0
[M-H]-	407.31669	208.7
[M+NH4]+	426.35779	215.5
[M+K]+	447.28713	202.2
[M+H-H2O]+	391.32123	197.4
[M+HCOO]-	453.32217	214.2
[M+CH3COO]-	467.33782	230.6
[M+Na-2H]-	429.29864	194.5
[M]+	408.32342	202.9
[M]-	408.32452	202.9

Literature stripe

literature stripe

Patent stripe

patents stripe