PubChemLite - Minesapride (C21H31ClN4O5)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1C(=O)NC[C@H]2CN(CCO2)CC3CCN(CC3)C(=O)CO)Cl)N

InChI

InChI=1S/C21H31ClN4O5/c1-30-19-9-18(23)17(22)8-16(19)21(29)24-10-15-12-25(6-7-31-15)11-14-2-4-26(5-3-14)20(28)13-27/h8-9,14-15,27H,2-7,10-13,23H2,1H3,(H,24,29)/t15-/m0/s1

InChIKey

YNGWOFISMAAXPB-HNNXBMFYSA-N

Compound name

4-amino-5-chloro-N-[[(2S)-4-[[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]morpholin-2-yl]methyl]-2-methoxybenzamide

Related CIDs

2D Structure

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]+	455.20558	210.0
[M+Na]+	477.18752	211.3
[M-H]-	453.19102	214.1
[M+NH4]+	472.23212	213.4
[M+K]+	493.16146	207.9
[M+H-H2O]+	437.19556	199.6
[M+HCOO]-	499.19650	215.8
[M+CH3COO]-	513.21215	234.0
[M+Na-2H]-	475.17297	205.5
[M]+	454.19775	206.7
[M]-	454.19885	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.20558

210.0

[M+Na]+

477.18752

211.3

[M-H]-

453.19102

214.1

[M+NH4]+

472.23212

213.4

[M+K]+

493.16146

207.9

[M+H-H2O]+

437.19556

199.6

[M+HCOO]-

499.19650

215.8

[M+CH3COO]-

513.21215

234.0

[M+Na-2H]-

475.17297

205.5

[M]+

454.19775

206.7

[M]-

454.19885

206.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Minesapride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe