CID 219076

Fronepidil

Structural Information

Molecular Formula

C₂₁H₃₁NO₂

SMILES

CC(C)COCC(COC(C)(C#C)C1=CC=CC=C1)N2CCCC2

InChI

InChI=1S/C21H31NO2/c1-5-21(4,19-11-7-6-8-12-19)24-17-20(16-23-15-18(2)3)22-13-9-10-14-22/h1,6-8,11-12,18,20H,9-10,13-17H2,2-4H3

InChIKey

BFXRCMJRKTUNIQ-UHFFFAOYSA-N

Compound name

1-[1-(2-methylpropoxy)-3-(2-phenylbut-3-yn-2-yloxy)propan-2-yl]pyrrolidine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 44
Patents: 329.23547 Da
Monoisotopic Mass: 3.9
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]+	330.242746	184.9
[M+Na]+	352.224688	189.5
[M-H]-	328.228194	186.1
[M+NH4]+	347.269293	196.7
[M+K]+	368.198628	183.9
[M+H-H2O]+	312.232730	170.2
[M+HCOO]-	374.233671	195.1
[M+CH3COO]-	388.249321	215.5
[M+Na-2H]-	350.210136	182.4
[M]+	329.23492142	179.5
[M]-	329.23601858	179.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe