PubChemLite - Ritobegron (C21H27NO5)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OCC(=O)O)C)CCN[C@@H](C)[C@@H](C2=CC=C(C=C2)O)O

InChI

InChI=1S/C21H27NO5/c1-13-11-19(27-12-20(24)25)14(2)10-17(13)8-9-22-15(3)21(26)16-4-6-18(23)7-5-16/h4-7,10-11,15,21-23,26H,8-9,12H2,1-3H3,(H,24,25)/t15-,21-/m0/s1

InChIKey

VMMYRRFPMAGXNP-BTYIYWSLSA-N

Compound name

2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2,5-dimethylphenoxy]acetic 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]+	374.19621	191.5
[M+Na]+	396.17815	201.0
[M+NH4]+	391.22275	195.7
[M+K]+	412.15209	196.8
[M-H]-	372.18165	192.8
[M+Na-2H]-	394.16360	194.8
[M]+	373.18838	192.8
[M]-	373.18948	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.19621

191.5

[M+Na]+

396.17815

201.0

[M+NH4]+

391.22275

195.7

[M+K]+

412.15209

196.8

[M-H]-

372.18165

192.8

[M+Na-2H]-

394.16360

194.8

[M]+

373.18838

192.8

[M]-

373.18948

192.8

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

Ritobegron

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe