PubChemLite - Solabegron (C23H23ClN2O3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)C(=O)O)C2=CC(=CC=C2)NCCNC[C@@H](C3=CC(=CC=C3)Cl)O

InChI

InChI=1S/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)/t22-/m0/s1

InChIKey

LLDXOPKUNJTIRF-QFIPXVFZSA-N

Compound name

3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic 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]+	411.14698	196.6
[M+Na]+	433.12892	200.7
[M-H]-	409.13242	202.9
[M+NH4]+	428.17352	205.3
[M+K]+	449.10286	193.6
[M+H-H2O]+	393.13696	187.6
[M+HCOO]-	455.13790	212.5
[M+CH3COO]-	469.15355	224.6
[M+Na-2H]-	431.11437	197.6
[M]+	410.13915	197.2
[M]-	410.14025	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.14698

196.6

[M+Na]+

433.12892

200.7

[M-H]-

409.13242

202.9

[M+NH4]+

428.17352

205.3

[M+K]+

449.10286

193.6

[M+H-H2O]+

393.13696

187.6

[M+HCOO]-

455.13790

212.5

[M+CH3COO]-

469.15355

224.6

[M+Na-2H]-

431.11437

197.6

[M]+

410.13915

197.2

[M]-

410.14025

197.2

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

Solabegron

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe