PubChemLite - Amibegron (C22H26ClNO4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)COC1=CC2=C(CC[C@@H](C2)NC[C@@H](C3=CC(=CC=C3)Cl)O)C=C1

InChI

InChI=1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3/t19-,21-/m0/s1

InChIKey

RDJQCOBTKKAQAH-FPOVZHCZSA-N

Compound name

ethyl 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate

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]+	404.16231	194.5
[M+Na]+	426.14425	198.3
[M-H]-	402.14775	199.3
[M+NH4]+	421.18885	205.8
[M+K]+	442.11819	193.1
[M+H-H2O]+	386.15229	186.4
[M+HCOO]-	448.15323	206.9
[M+CH3COO]-	462.16888	222.5
[M+Na-2H]-	424.12970	194.8
[M]+	403.15448	197.0
[M]-	403.15558	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.16231

194.5

[M+Na]+

426.14425

198.3

[M-H]-

402.14775

199.3

[M+NH4]+

421.18885

205.8

[M+K]+

442.11819

193.1

[M+H-H2O]+

386.15229

186.4

[M+HCOO]-

448.15323

206.9

[M+CH3COO]-

462.16888

222.5

[M+Na-2H]-

424.12970

194.8

[M]+

403.15448

197.0

[M]-

403.15558

197.0

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

Amibegron

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe