CID 16076103

Chembl387443

Structural Information

Molecular Formula
C20H26O4
SMILES
CCOC1=CC=C(C=C1)CCC2(CC(=O)CC(=O)O2)C3CCCC3
InChI
InChI=1S/C20H26O4/c1-2-23-18-9-7-15(8-10-18)11-12-20(16-5-3-4-6-16)14-17(21)13-19(22)24-20/h7-10,16H,2-6,11-14H2,1H3
InChIKey
XMEHOOMFXJOHHO-UHFFFAOYSA-N
Compound name
6-cyclopentyl-6-[2-(4-ethoxyphenyl)ethyl]oxane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

330.1831 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.19038 178.9
[M+Na]+ 353.17232 183.2
[M-H]- 329.17582 188.2
[M+NH4]+ 348.21692 194.7
[M+K]+ 369.14626 180.8
[M+H-H2O]+ 313.18036 171.4
[M+HCOO]- 375.18130 196.5
[M+CH3COO]- 389.19695 207.2
[M+Na-2H]- 351.15777 178.7
[M]+ 330.18255 177.5
[M]- 330.18365 177.5
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.