CID 49767210

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

Structural Information

Molecular Formula
C28H28BrFN2O2
SMILES
CN(C)CCC(C1=CC=C(C=C1)F)(C(C2=CC=CC=C2)C3=C(N=C4C=CC(=CC4=C3)Br)OC)O
InChI
InChI=1S/C28H28BrFN2O2/c1-32(2)16-15-28(33,21-9-12-23(30)13-10-21)26(19-7-5-4-6-8-19)24-18-20-17-22(29)11-14-25(20)31-27(24)34-3/h4-14,17-18,26,33H,15-16H2,1-3H3
InChIKey
KDFRZFPUAYWHPV-UHFFFAOYSA-N
Compound name
1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-fluorophenyl)-1-phenylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.13184 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.13912 224.7
[M+Na]+ 545.12106 231.3
[M-H]- 521.12456 233.5
[M+NH4]+ 540.16566 233.1
[M+K]+ 561.09500 218.8
[M+H-H2O]+ 505.12910 218.9
[M+HCOO]- 567.13004 237.6
[M+CH3COO]- 581.14569 243.9
[M+Na-2H]- 543.10651 226.4
[M]+ 522.13129 243.6
[M]- 522.13239 243.6
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.