PubChemLite - Rafabegron (C21H23ClN2O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CC1=CNC2=C1C=CC=C2OCC(=O)O)NC[C@@H](C3=CC(=CC=C3)Cl)O

InChI

InChI=1S/C21H23ClN2O4/c1-13(23-11-18(25)14-4-2-5-16(22)9-14)8-15-10-24-21-17(15)6-3-7-19(21)28-12-20(26)27/h2-7,9-10,13,18,23-25H,8,11-12H2,1H3,(H,26,27)/t13-,18+/m1/s1

InChIKey

FHEYFIGWYQJVDR-ACJLOTCBSA-N

Compound name

2-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]oxy]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]+	403.14192	192.6
[M+Na]+	425.12386	198.3
[M-H]-	401.12736	195.2
[M+NH4]+	420.16846	203.3
[M+K]+	441.09780	191.9
[M+H-H2O]+	385.13190	185.3
[M+HCOO]-	447.13284	205.3
[M+CH3COO]-	461.14849	218.0
[M+Na-2H]-	423.10931	192.1
[M]+	402.13409	196.2
[M]-	402.13519	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.14192

192.6

[M+Na]+

425.12386

198.3

[M-H]-

401.12736

195.2

[M+NH4]+

420.16846

203.3

[M+K]+

441.09780

191.9

[M+H-H2O]+

385.13190

185.3

[M+HCOO]-

447.13284

205.3

[M+CH3COO]-

461.14849

218.0

[M+Na-2H]-

423.10931

192.1

[M]+

402.13409

196.2

[M]-

402.13519

196.2

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

Rafabegron

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe