CID 10171993

6-cyclopentyl-6-[2-(3-isopropylphenyl)ethynyl]tetrahydropyran-2,4-dione

Structural Information

Molecular Formula
C21H24O3
SMILES
CC(C)C1=CC=CC(=C1)C#CC2(CC(=O)CC(=O)O2)C3CCCC3
InChI
InChI=1S/C21H24O3/c1-15(2)17-7-5-6-16(12-17)10-11-21(18-8-3-4-9-18)14-19(22)13-20(23)24-21/h5-7,12,15,18H,3-4,8-9,13-14H2,1-2H3
InChIKey
XOALDCYHSVKKQK-UHFFFAOYSA-N
Compound name
6-cyclopentyl-6-[2-(3-propan-2-ylphenyl)ethynyl]oxane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

324.17255 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.17983 179.8
[M+Na]+ 347.16177 188.2
[M-H]- 323.16527 186.5
[M+NH4]+ 342.20637 194.1
[M+K]+ 363.13571 180.4
[M+H-H2O]+ 307.16981 166.8
[M+HCOO]- 369.17075 191.0
[M+CH3COO]- 383.18640 211.5
[M+Na-2H]- 345.14722 177.2
[M]+ 324.17200 170.9
[M]- 324.17310 170.9
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

patents stripe