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

literature stripe

Patent stripe

patents stripe