CID 16076110

Chembl212390

Structural Information

Molecular Formula

C₂₀H₂₅FO₄

SMILES

CCOC1=C(C=C(C=C1)CCC2(CC(=O)CC(=O)O2)C3CCCC3)F

InChI

InChI=1S/C20H25FO4/c1-2-24-18-8-7-14(11-17(18)21)9-10-20(15-5-3-4-6-15)13-16(22)12-19(23)25-20/h7-8,11,15H,2-6,9-10,12-13H2,1H3

InChIKey

RASQPPZTYXEHPZ-UHFFFAOYSA-N

Compound name

6-cyclopentyl-6-[2-(4-ethoxy-3-fluorophenyl)ethyl]oxane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 14
Patents: 348.17368 Da
Monoisotopic Mass: 4.2
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]+	349.18096	181.8
[M+Na]+	371.16290	187.0
[M-H]-	347.16640	190.0
[M+NH4]+	366.20750	197.0
[M+K]+	387.13684	184.2
[M+H-H2O]+	331.17094	173.5
[M+HCOO]-	393.17188	198.3
[M+CH3COO]-	407.18753	211.1
[M+Na-2H]-	369.14835	180.3
[M]+	348.17313	179.8
[M]-	348.17423	179.8

Literature stripe

literature stripe

Patent stripe

patents stripe