CID 3052762

Prucalopride

Structural Information

Molecular Formula

C₁₈H₂₆ClN₃O₃

SMILES

COCCCN1CCC(CC1)NC(=O)C2=CC(=C(C3=C2OCC3)N)Cl

InChI

InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23)

InChIKey

ZPMNHBXQOOVQJL-UHFFFAOYSA-N

Compound name

4-amino-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 332
References: 3484
Patents: 367.16626 Da
Monoisotopic Mass: 2.0
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]+	368.173536	189.3
[M+Na]+	390.155478	193.8
[M-H]-	366.158984	194.5
[M+NH4]+	385.200083	201.8
[M+K]+	406.129418	189.7
[M+H-H2O]+	350.163520	181.4
[M+HCOO]-	412.164461	201.3
[M+CH3COO]-	426.180111	219.3
[M+Na-2H]-	388.140926	188.0
[M]+	367.16571142	189.0
[M]-	367.16680858	189.0

Literature stripe

literature stripe

Patent stripe

patents stripe