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

literature stripe

Patent stripe

patents stripe