PubChemLite - Bamirastine (C31H37N5O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CN2C(=N1)C=CC(=N2)NCCCN3CCC(CC3)OC(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)O

InChI

InChI=1S/C31H37N5O3/c1-31(2,30(37)38)26-22-36-28(33-26)15-14-27(34-36)32-18-9-19-35-20-16-25(17-21-35)39-29(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-8,10-15,22,25,29H,9,16-21H2,1-2H3,(H,32,34)(H,37,38)

InChIKey

WTBRUSNNZKWTMI-UHFFFAOYSA-N

Compound name

2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoic acid

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]+	528.29688	228.9
[M+Na]+	550.27882	240.9
[M+NH4]+	545.32342	233.1
[M+K]+	566.25276	235.9
[M-H]-	526.28232	234.0
[M+Na-2H]-	548.26427	236.8
[M]+	527.28905	231.9
[M]-	527.29015	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.29688

228.9

[M+Na]+

550.27882

240.9

[M+NH4]+

545.32342

233.1

[M+K]+

566.25276

235.9

[M-H]-

526.28232

234.0

[M+Na-2H]-

548.26427

236.8

[M]+

527.28905

231.9

[M]-

527.29015

231.9

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

Bamirastine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe