CID 9820882

Ritobegron

Structural Information

Molecular Formula
C21H27NO5
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

compound 2d structure
4
Annotation Hits

9
References

691
Patents

373.18893 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.19621 190.3
[M+Na]+ 396.17815 194.0
[M-H]- 372.18165 192.7
[M+NH4]+ 391.22275 199.9
[M+K]+ 412.15209 190.7
[M+H-H2O]+ 356.18619 182.1
[M+HCOO]- 418.18713 206.8
[M+CH3COO]- 432.20278 218.2
[M+Na-2H]- 394.16360 187.4
[M]+ 373.18838 191.7
[M]- 373.18948 191.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.