CID 49767254

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

Structural Information

Molecular Formula
C33H28BrN3O2
SMILES
COC1=C(C=C2C=C(C=CC2=N1)Br)C(C3=CC=CC=C3)C(CCN4C=CC=N4)(C5=CC=CC6=CC=CC=C65)O
InChI
InChI=1S/C33H28BrN3O2/c1-39-32-28(22-25-21-26(34)15-16-30(25)36-32)31(24-10-3-2-4-11-24)33(38,17-20-37-19-8-18-35-37)29-14-7-12-23-9-5-6-13-27(23)29/h2-16,18-19,21-22,31,38H,17,20H2,1H3
InChIKey
PMCCJPZYAZCFAK-UHFFFAOYSA-N
Compound name
1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-1-yl-1-phenyl-4-pyrazol-1-ylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.1365 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.14378 238.6
[M+Na]+ 600.12572 246.0
[M-H]- 576.12922 249.2
[M+NH4]+ 595.17032 243.8
[M+K]+ 616.09966 232.6
[M+H-H2O]+ 560.13376 233.0
[M+HCOO]- 622.13470 249.5
[M+CH3COO]- 636.15035 245.3
[M+Na-2H]- 598.11117 241.2
[M]+ 577.13595 257.7
[M]- 577.13705 257.7
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.