CID 16076106

Chembl213307

Structural Information

Molecular Formula
C19H24O3
SMILES
CC1=CC(=CC=C1)CCC2(CC(=O)CC(=O)O2)C3CCCC3
InChI
InChI=1S/C19H24O3/c1-14-5-4-6-15(11-14)9-10-19(16-7-2-3-8-16)13-17(20)12-18(21)22-19/h4-6,11,16H,2-3,7-10,12-13H2,1H3
InChIKey
LOVALSMKNLZLMD-UHFFFAOYSA-N
Compound name
6-cyclopentyl-6-[2-(3-methylphenyl)ethyl]oxane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

300.17255 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.17983 171.5
[M+Na]+ 323.16177 176.5
[M-H]- 299.16527 181.0
[M+NH4]+ 318.20637 188.6
[M+K]+ 339.13571 173.6
[M+H-H2O]+ 283.16981 164.3
[M+HCOO]- 345.17075 189.3
[M+CH3COO]- 359.18640 202.1
[M+Na-2H]- 321.14722 171.7
[M]+ 300.17200 168.4
[M]- 300.17310 168.4
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.