CID 49767134

1-[6-(benzothiophen-2-yl)-2-methoxy-3-quinolyl]-4-(dimethylamino)-2-(3-fluorophenyl)-1-phenyl-butan-2-ol

Structural Information

Molecular Formula
C36H33FN2O2S
SMILES
CN(C)CCC(C1=CC(=CC=C1)F)(C(C2=CC=CC=C2)C3=C(N=C4C=CC(=CC4=C3)C5=CC6=CC=CC=C6S5)OC)O
InChI
InChI=1S/C36H33FN2O2S/c1-39(2)19-18-36(40,28-13-9-14-29(37)23-28)34(24-10-5-4-6-11-24)30-21-27-20-26(16-17-31(27)38-35(30)41-3)33-22-25-12-7-8-15-32(25)42-33/h4-17,20-23,34,40H,18-19H2,1-3H3
InChIKey
ORHGSCZYEQMHMJ-UHFFFAOYSA-N
Compound name
1-[6-(1-benzothiophen-2-yl)-2-methoxyquinolin-3-yl]-4-(dimethylamino)-2-(3-fluorophenyl)-1-phenylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

576.2247 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.23198 242.1
[M+Na]+ 599.21392 247.5
[M-H]- 575.21742 253.1
[M+NH4]+ 594.25852 247.2
[M+K]+ 615.18786 240.0
[M+H-H2O]+ 559.22196 229.7
[M+HCOO]- 621.22290 253.1
[M+CH3COO]- 635.23855 247.6
[M+Na-2H]- 597.19937 241.4
[M]+ 576.22415 246.7
[M]- 576.22525 246.7
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

patents stripe