CID 49767215

1-(6-bromo-2-methoxy-3-quinolyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)-1-phenyl-butan-2-ol

Structural Information

Molecular Formula
C30H31BrN2O4
SMILES
CN(C)CCC(C1=CC2=C(C=C1)OCCO2)(C(C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O
InChI
InChI=1S/C30H31BrN2O4/c1-33(2)14-13-30(34,22-9-12-26-27(19-22)37-16-15-36-26)28(20-7-5-4-6-8-20)24-18-21-17-23(31)10-11-25(21)32-29(24)35-3/h4-12,17-19,28,34H,13-16H2,1-3H3
InChIKey
NGURESFYXRTZBK-UHFFFAOYSA-N
Compound name
1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)-1-phenylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.1467 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.15398 235.2
[M+Na]+ 585.13592 239.6
[M-H]- 561.13942 246.2
[M+NH4]+ 580.18052 239.7
[M+K]+ 601.10986 231.6
[M+H-H2O]+ 545.14396 229.4
[M+HCOO]- 607.14490 243.7
[M+CH3COO]- 621.16055 241.8
[M+Na-2H]- 583.12137 238.2
[M]+ 562.14615 255.0
[M]- 562.14725 255.0
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.