CID 5493324

Rafabegron

Structural Information

Molecular Formula
C21H23ClN2O4
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

compound 2d structure
1
Annotation Hits

14
References

1382
Patents

402.13464 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.14192 194.7
[M+Na]+ 425.12386 205.8
[M+NH4]+ 420.16846 200.0
[M+K]+ 441.09780 201.8
[M-H]- 401.12736 196.3
[M+Na-2H]- 423.10931 198.8
[M]+ 402.13409 196.7
[M]- 402.13519 196.7
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