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

Adduct m/z Predicted CCS (Ų)
[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
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.