CID 49767141

1-(6-bromo-2-methoxy-7-methyl-3-quinolyl)-2-(3,5-difluorophenyl)-4-(dimethylamino)-1-phenyl-butan-2-ol

Structural Information

Molecular Formula
C29H29BrF2N2O2
SMILES
CC1=CC2=NC(=C(C=C2C=C1Br)C(C3=CC=CC=C3)C(CCN(C)C)(C4=CC(=CC(=C4)F)F)O)OC
InChI
InChI=1S/C29H29BrF2N2O2/c1-18-12-26-20(14-25(18)30)13-24(28(33-26)36-4)27(19-8-6-5-7-9-19)29(35,10-11-34(2)3)21-15-22(31)17-23(32)16-21/h5-9,12-17,27,35H,10-11H2,1-4H3
InChIKey
JXWCENDKEDEWFJ-UHFFFAOYSA-N
Compound name
1-(6-bromo-2-methoxy-7-methylquinolin-3-yl)-2-(3,5-difluorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.13806 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.14534 234.5
[M+Na]+ 577.12728 242.4
[M-H]- 553.13078 242.6
[M+NH4]+ 572.17188 242.1
[M+K]+ 593.10122 229.4
[M+H-H2O]+ 537.13532 227.7
[M+HCOO]- 599.13626 245.9
[M+CH3COO]- 613.15191 251.3
[M+Na-2H]- 575.11273 233.6
[M]+ 554.13751 253.5
[M]- 554.13861 253.5
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.