CID 49767243

1-(6-bromo-2-methylsulfanyl-3-quinolyl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenyl-butan-2-ol

Structural Information

Molecular Formula
C32H31BrN2OS
SMILES
CN(C)CCC(C1=CC=CC2=CC=CC=C21)(C(C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)SC)O
InChI
InChI=1S/C32H31BrN2OS/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3
InChIKey
XDBNVJDNOYFVBG-UHFFFAOYSA-N
Compound name
1-(6-bromo-2-methylsulfanylquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.13403 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.14131 226.8
[M+Na]+ 593.12325 234.2
[M-H]- 569.12675 237.3
[M+NH4]+ 588.16785 235.0
[M+K]+ 609.09719 220.7
[M+H-H2O]+ 553.13129 222.6
[M+HCOO]- 615.13223 236.1
[M+CH3COO]- 629.14788 234.6
[M+Na-2H]- 591.10870 230.7
[M]+ 570.13348 248.6
[M]- 570.13458 248.6
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.