CID 49767262

1-(6-bromo-2-methoxy-3-quinolyl)-2-(2-naphthyl)-1-phenyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-ol

Structural Information

Molecular Formula
C38H36BrN5O2
SMILES
COC1=C(C=C2C=C(C=CC2=N1)Br)C(C3=CC=CC=C3)C(CCN4CCN(CC4)C5=NC=CC=N5)(C6=CC7=CC=CC=C7C=C6)O
InChI
InChI=1S/C38H36BrN5O2/c1-46-36-33(26-30-25-32(39)14-15-34(30)42-36)35(28-9-3-2-4-10-28)38(45,31-13-12-27-8-5-6-11-29(27)24-31)16-19-43-20-22-44(23-21-43)37-40-17-7-18-41-37/h2-15,17-18,24-26,35,45H,16,19-23H2,1H3
InChIKey
CNMHVDHBTHQFNE-UHFFFAOYSA-N
Compound name
1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

673.20526 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.21254 257.0
[M+Na]+ 696.19448 260.0
[M-H]- 672.19798 265.2
[M+NH4]+ 691.23908 252.9
[M+K]+ 712.16842 246.0
[M+H-H2O]+ 656.20252 247.3
[M+HCOO]- 718.20346 259.2
[M+CH3COO]- 732.21911 258.8
[M+Na-2H]- 694.17993 259.3
[M]+ 673.20471 270.0
[M]- 673.20581 270.0
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.