CID 51045

Bucindolol

Structural Information

Molecular Formula
C22H25N3O2
SMILES
CC(C)(CC1=CNC2=CC=CC=C21)NCC(COC3=CC=CC=C3C#N)O
InChI
InChI=1S/C22H25N3O2/c1-22(2,11-17-13-24-20-9-5-4-8-19(17)20)25-14-18(26)15-27-21-10-6-3-7-16(21)12-23/h3-10,13,18,24-26H,11,14-15H2,1-2H3
InChIKey
FBMYKMYQHCBIGU-UHFFFAOYSA-N
Compound name
2-[2-hydroxy-3-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]propoxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

144
References

7303
Patents

363.19467 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.20195 196.5
[M+Na]+ 386.18389 204.1
[M-H]- 362.18739 198.1
[M+NH4]+ 381.22849 206.9
[M+K]+ 402.15783 195.9
[M+H-H2O]+ 346.19193 181.5
[M+HCOO]- 408.19287 210.9
[M+CH3COO]- 422.20852 223.3
[M+Na-2H]- 384.16934 198.3
[M]+ 363.19412 192.0
[M]- 363.19522 192.0
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