CID 49767222

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

Structural Information

Molecular Formula
C35H36BrN3O2
SMILES
CN1CCN(CC1)CCC(C2=CC=CC3=CC=CC=C32)(C(C4=CC=CC=C4)C5=C(N=C6C=CC(=CC6=C5)Br)OC)O
InChI
InChI=1S/C35H36BrN3O2/c1-38-19-21-39(22-20-38)18-17-35(40,31-14-8-12-25-9-6-7-13-29(25)31)33(26-10-4-3-5-11-26)30-24-27-23-28(36)15-16-32(27)37-34(30)41-2/h3-16,23-24,33,40H,17-22H2,1-2H3
InChIKey
QZXQEAHZPWSWFN-UHFFFAOYSA-N
Compound name
1-(6-bromo-2-methoxyquinolin-3-yl)-4-(4-methylpiperazin-1-yl)-2-naphthalen-1-yl-1-phenylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

609.1991 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.20638 248.2
[M+Na]+ 632.18832 252.4
[M-H]- 608.19182 256.7
[M+NH4]+ 627.23292 250.0
[M+K]+ 648.16226 238.9
[M+H-H2O]+ 592.19636 240.6
[M+HCOO]- 654.19730 253.3
[M+CH3COO]- 668.21295 252.3
[M+Na-2H]- 630.17377 249.4
[M]+ 609.19855 263.2
[M]- 609.19965 263.2
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.