CID 49767253

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

Structural Information

Molecular Formula
C35H35Br2N3O2
SMILES
CN1CCN(CC1)CCC(C2=CC3=C(C=C2)C=C(C=C3)Br)(C(C4=CC=CC=C4)C5=C(N=C6C=CC(=CC6=C5)Br)OC)O
InChI
InChI=1S/C35H35Br2N3O2/c1-39-16-18-40(19-17-39)15-14-35(41,28-10-8-26-21-29(36)11-9-25(26)20-28)33(24-6-4-3-5-7-24)31-23-27-22-30(37)12-13-32(27)38-34(31)42-2/h3-13,20-23,33,41H,14-19H2,1-2H3
InChIKey
CYHBPFGAQSITKZ-UHFFFAOYSA-N
Compound name
1-(6-bromo-2-methoxyquinolin-3-yl)-2-(6-bromonaphthalen-2-yl)-4-(4-methylpiperazin-1-yl)-1-phenylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

687.1096 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.11688 239.2
[M+Na]+ 710.09882 242.4
[M-H]- 686.10232 247.5
[M+NH4]+ 705.14342 241.8
[M+K]+ 726.07276 228.5
[M+H-H2O]+ 670.10686 242.5
[M+HCOO]- 732.10780 241.8
[M+CH3COO]- 746.12345 243.5
[M+Na-2H]- 708.08427 239.5
[M]+ 687.10905 269.9
[M]- 687.11015 269.9
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.