CID 49767129

1-(6-bromo-2-methoxy-3-quinolyl)-4-(dimethylamino)-1-phenyl-2-[3-(trifluoromethyl)phenyl]butan-2-ol

Structural Information

Molecular Formula
C29H28BrF3N2O2
SMILES
CN(C)CCC(C1=CC(=CC=C1)C(F)(F)F)(C(C2=CC=CC=C2)C3=C(N=C4C=CC(=CC4=C3)Br)OC)O
InChI
InChI=1S/C29H28BrF3N2O2/c1-35(2)15-14-28(36,21-10-7-11-22(18-21)29(31,32)33)26(19-8-5-4-6-9-19)24-17-20-16-23(30)12-13-25(20)34-27(24)37-3/h4-13,16-18,26,36H,14-15H2,1-3H3
InChIKey
DMWZUAGYVBCJDR-UHFFFAOYSA-N
Compound name
1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-phenyl-2-[3-(trifluoromethyl)phenyl]butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.1286 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.13588 238.4
[M+Na]+ 595.11782 245.1
[M-H]- 571.12132 244.7
[M+NH4]+ 590.16242 244.8
[M+K]+ 611.09176 232.1
[M+H-H2O]+ 555.12586 231.1
[M+HCOO]- 617.12680 247.3
[M+CH3COO]- 631.14245 251.1
[M+Na-2H]- 593.10327 239.1
[M]+ 572.12805 254.9
[M]- 572.12915 254.9
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.