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

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.