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

literature stripe

Patent stripe

patents stripe