CID 16076101

Chembl214680

Structural Information

Molecular Formula

C₁₈H₂₂O₃

SMILES

C1CCC(C1)C2(CC(=O)CC(=O)O2)CCC3=CC=CC=C3

InChI

InChI=1S/C18H22O3/c19-16-12-17(20)21-18(13-16,15-8-4-5-9-15)11-10-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2

InChIKey

POYOOAMAMWBHCX-UHFFFAOYSA-N

Compound name

6-cyclopentyl-6-(2-phenylethyl)oxane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 286.1569 Da
Monoisotopic Mass: 3.8
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]+	287.16418	167.7
[M+Na]+	309.14612	172.1
[M-H]-	285.14962	176.9
[M+NH4]+	304.19072	185.0
[M+K]+	325.12006	169.4
[M+H-H2O]+	269.15416	160.3
[M+HCOO]-	331.15510	185.8
[M+CH3COO]-	345.17075	197.9
[M+Na-2H]-	307.13157	168.9
[M]+	286.15635	163.7
[M]-	286.15745	163.7

Literature stripe

literature stripe

Patent stripe

patents stripe