CID 49767235

1-(6-bromo-2-methoxy-3-quinolyl)-4-(dimethylamino)-2-(1-naphthyl)-1-(2-naphthyl)butan-2-ol

Structural Information

Molecular Formula
C36H33BrN2O2
SMILES
CN(C)CCC(C1=CC=CC2=CC=CC=C21)(C(C3=CC4=CC=CC=C4C=C3)C5=C(N=C6C=CC(=CC6=C5)Br)OC)O
InChI
InChI=1S/C36H33BrN2O2/c1-39(2)20-19-36(40,32-14-8-12-25-10-6-7-13-30(25)32)34(27-16-15-24-9-4-5-11-26(24)21-27)31-23-28-22-29(37)17-18-33(28)38-35(31)41-3/h4-18,21-23,34,40H,19-20H2,1-3H3
InChIKey
VCVVUWFZOARSSR-UHFFFAOYSA-N
Compound name
1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-naphthalen-2-ylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.17255 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.17983 249.2
[M+Na]+ 627.16177 254.7
[M-H]- 603.16527 259.8
[M+NH4]+ 622.20637 255.2
[M+K]+ 643.13571 242.7
[M+H-H2O]+ 587.16981 242.2
[M+HCOO]- 649.17075 259.9
[M+CH3COO]- 663.18640 255.0
[M+Na-2H]- 625.14722 252.5
[M]+ 604.17200 268.9
[M]- 604.17310 268.9
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.