CID 16076104

Chembl214820

Structural Information

Molecular Formula
C21H28O4
SMILES
CC(C)OC1=CC=C(C=C1)CCC2(CC(=O)CC(=O)O2)C3CCCC3
InChI
InChI=1S/C21H28O4/c1-15(2)24-19-9-7-16(8-10-19)11-12-21(17-5-3-4-6-17)14-18(22)13-20(23)25-21/h7-10,15,17H,3-6,11-14H2,1-2H3
InChIKey
AOHJXXIVPFBPJN-UHFFFAOYSA-N
Compound name
6-cyclopentyl-6-[2-(4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

344.19876 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.20604 183.6
[M+Na]+ 367.18798 187.1
[M-H]- 343.19148 192.6
[M+NH4]+ 362.23258 198.6
[M+K]+ 383.16192 185.0
[M+H-H2O]+ 327.19602 176.1
[M+HCOO]- 389.19696 199.8
[M+CH3COO]- 403.21261 211.1
[M+Na-2H]- 365.17343 181.7
[M]+ 344.19821 181.9
[M]- 344.19931 181.9
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

No patent data available for this compound.