CID 49767213

1-(6-bromo-2-methoxy-3-quinolyl)-1,2-diphenyl-4-(1-piperidyl)butan-2-ol

Structural Information

Molecular Formula
C31H33BrN2O2
SMILES
COC1=C(C=C2C=C(C=CC2=N1)Br)C(C3=CC=CC=C3)C(CCN4CCCCC4)(C5=CC=CC=C5)O
InChI
InChI=1S/C31H33BrN2O2/c1-36-30-27(22-24-21-26(32)15-16-28(24)33-30)29(23-11-5-2-6-12-23)31(35,25-13-7-3-8-14-25)17-20-34-18-9-4-10-19-34/h2-3,5-8,11-16,21-22,29,35H,4,9-10,17-20H2,1H3
InChIKey
WYJVCNDKCQECDJ-UHFFFAOYSA-N
Compound name
1-(6-bromo-2-methoxyquinolin-3-yl)-1,2-diphenyl-4-piperidin-1-ylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.17255 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.17983 230.5
[M+Na]+ 567.16177 233.7
[M-H]- 543.16527 239.3
[M+NH4]+ 562.20637 235.4
[M+K]+ 583.13571 220.6
[M+H-H2O]+ 527.16981 224.7
[M+HCOO]- 589.17075 237.9
[M+CH3COO]- 603.18640 236.0
[M+Na-2H]- 565.14722 231.7
[M]+ 544.17200 244.1
[M]- 544.17310 244.1
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.