PubChemLite - Ritobegron ethyl hydrochloride (C23H31NO5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)COC1=CC(=C(C=C1C)CCN[C@@H](C)[C@@H](C2=CC=C(C=C2)O)O)C

InChI

InChI=1S/C23H31NO5/c1-5-28-22(26)14-29-21-13-15(2)19(12-16(21)3)10-11-24-17(4)23(27)18-6-8-20(25)9-7-18/h6-9,12-13,17,23-25,27H,5,10-11,14H2,1-4H3/t17-,23-/m0/s1

InChIKey

SLXOKVKOBXCWCK-SBUREZEXSA-N

Compound name

ethyl 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2,5-dimethylphenoxy]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]+	402.22748	199.5
[M+Na]+	424.20942	202.7
[M-H]-	400.21292	202.9
[M+NH4]+	419.25402	208.7
[M+K]+	440.18336	199.8
[M+H-H2O]+	384.21746	190.6
[M+HCOO]-	446.21840	216.8
[M+CH3COO]-	460.23405	225.6
[M+Na-2H]-	422.19487	195.9
[M]+	401.21965	203.3
[M]-	401.22075	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.22748

199.5

[M+Na]+

424.20942

202.7

[M-H]-

400.21292

202.9

[M+NH4]+

419.25402

208.7

[M+K]+

440.18336

199.8

[M+H-H2O]+

384.21746

190.6

[M+HCOO]-

446.21840

216.8

[M+CH3COO]-

460.23405

225.6

[M+Na-2H]-

422.19487

195.9

[M]+

401.21965

203.3

[M]-

401.22075

203.3

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

Ritobegron ethyl hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe