CID 16076108

Chembl378933

Structural Information

Molecular Formula

C₂₀H₂₆O₃

SMILES

CCC1=CC(=CC=C1)CCC2(CC(=O)CC(=O)O2)C3CCCC3

InChI

InChI=1S/C20H26O3/c1-2-15-6-5-7-16(12-15)10-11-20(17-8-3-4-9-17)14-18(21)13-19(22)23-20/h5-7,12,17H,2-4,8-11,13-14H2,1H3

InChIKey

OHCCMVQYECIVEB-UHFFFAOYSA-N

Compound name

6-cyclopentyl-6-[2-(3-ethylphenyl)ethyl]oxane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 314.1882 Da
Monoisotopic Mass: 4.6
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]+	315.19548	176.1
[M+Na]+	337.17742	180.5
[M-H]-	313.18092	185.3
[M+NH4]+	332.22202	192.6
[M+K]+	353.15136	177.4
[M+H-H2O]+	297.18546	168.7
[M+HCOO]-	359.18640	193.5
[M+CH3COO]-	373.20205	205.1
[M+Na-2H]-	335.16287	175.6
[M]+	314.18765	173.2
[M]-	314.18875	173.2

Literature stripe

literature stripe

Patent stripe

patents stripe