Mirabegron (C21H24N4O2S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)[C@H](CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O

InChI

InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1

InChIKey

PBAPPPCECJKMCM-IBGZPJMESA-N

Compound name

2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide

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]+	397.169276	191.0
[M+Na]+	419.151218	194.3
[M-H]-	395.154724	197.3
[M+NH4]+	414.195823	200.7
[M+K]+	435.125158	188.0
[M+H-H2O]+	379.159260	181.4
[M+HCOO]-	441.160201	208.4
[M+CH3COO]-	455.175851	223.8
[M+Na-2H]-	417.136666	190.6
[M]+	396.16145142	190.4
[M]-	396.16254858	190.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.169276

191.0

[M+Na]+

419.151218

194.3

[M-H]-

395.154724

197.3

[M+NH4]+

414.195823

200.7

[M+K]+

435.125158

188.0

[M+H-H2O]+

379.159260

181.4

[M+HCOO]-

441.160201

208.4

[M+CH3COO]-

455.175851

223.8

[M+Na-2H]-

417.136666

190.6

[M]+

396.16145142

190.4

[M]-

396.16254858

190.4

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

Mirabegron

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe