CID 49767144

4-[1-[(6-bromo-2-methoxy-3-quinolyl)-phenyl-methyl]-3-(dimethylamino)-1-hydroxy-propyl]benzonitrile

Structural Information

Molecular Formula
C29H28BrN3O2
SMILES
CN(C)CCC(C1=CC=C(C=C1)C#N)(C(C2=CC=CC=C2)C3=C(N=C4C=CC(=CC4=C3)Br)OC)O
InChI
InChI=1S/C29H28BrN3O2/c1-33(2)16-15-29(34,23-11-9-20(19-31)10-12-23)27(21-7-5-4-6-8-21)25-18-22-17-24(30)13-14-26(22)32-28(25)35-3/h4-14,17-18,27,34H,15-16H2,1-3H3
InChIKey
GUHQXFKNXFFNFV-UHFFFAOYSA-N
Compound name
4-[1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-hydroxy-1-phenylbutan-2-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.1365 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.14378 229.1
[M+Na]+ 552.12572 237.9
[M-H]- 528.12922 235.0
[M+NH4]+ 547.17032 235.7
[M+K]+ 568.09966 222.8
[M+H-H2O]+ 512.13376 217.5
[M+HCOO]- 574.13470 241.4
[M+CH3COO]- 588.15035 250.3
[M+Na-2H]- 550.11117 229.6
[M]+ 529.13595 241.5
[M]- 529.13705 241.5
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.