CID 49767140

1-(6-bromo-2-methoxy-3-quinolyl)-2-(3,4-difluorophenyl)-4-(dimethylamino)-1-phenyl-butan-2-ol

Structural Information

Molecular Formula
C28H27BrF2N2O2
SMILES
CN(C)CCC(C1=CC(=C(C=C1)F)F)(C(C2=CC=CC=C2)C3=C(N=C4C=CC(=CC4=C3)Br)OC)O
InChI
InChI=1S/C28H27BrF2N2O2/c1-33(2)14-13-28(34,20-9-11-23(30)24(31)17-20)26(18-7-5-4-6-8-18)22-16-19-15-21(29)10-12-25(19)32-27(22)35-3/h4-12,15-17,26,34H,13-14H2,1-3H3
InChIKey
KNRNVUOUMRMJNX-UHFFFAOYSA-N
Compound name
1-(6-bromo-2-methoxyquinolin-3-yl)-2-(3,4-difluorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.1224 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.12968 229.7
[M+Na]+ 563.11162 237.3
[M-H]- 539.11512 237.6
[M+NH4]+ 558.15622 237.6
[M+K]+ 579.08556 224.3
[M+H-H2O]+ 523.11966 223.1
[M+HCOO]- 585.12060 241.6
[M+CH3COO]- 599.13625 247.4
[M+Na-2H]- 561.09707 230.0
[M]+ 540.12185 248.0
[M]- 540.12295 248.0
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.