CID 16076105

Chembl214576

Structural Information

Molecular Formula

C₂₁H₂₈O₃

SMILES

CC(C)C1=CC=C(C=C1)CCC2(CC(=O)CC(=O)O2)C3CCCC3

InChI

InChI=1S/C21H28O3/c1-15(2)17-9-7-16(8-10-17)11-12-21(18-5-3-4-6-18)14-19(22)13-20(23)24-21/h7-10,15,18H,3-6,11-14H2,1-2H3

InChIKey

KGJJXYKXFVQFOX-UHFFFAOYSA-N

Compound name

6-cyclopentyl-6-[2-(4-propan-2-ylphenyl)ethyl]oxane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 14
Patents: 328.20386 Da
Monoisotopic Mass: 4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	329.21114	180.7
[M+Na]+	351.19308	184.4
[M-H]-	327.19658	189.8
[M+NH4]+	346.23768	196.5
[M+K]+	367.16702	181.6
[M+H-H2O]+	311.20112	173.3
[M+HCOO]-	373.20206	196.7
[M+CH3COO]-	387.21771	209.0
[M+Na-2H]-	349.17853	178.6
[M]+	328.20331	177.5
[M]-	328.20441	177.5

Literature stripe

literature stripe

Patent stripe

patents stripe