CID 9810282

Ritobegron ethyl hydrochloride

Structural Information

Molecular Formula
C23H31NO5
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

compound 2d structure
1
Annotation Hits

2
References

140
Patents

401.2202 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.22748 200.0
[M+Na]+ 424.20942 209.7
[M+NH4]+ 419.25402 204.3
[M+K]+ 440.18336 204.7
[M-H]- 400.21292 201.8
[M+Na-2H]- 422.19487 203.4
[M]+ 401.21965 201.5
[M]- 401.22075 201.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe