CID 49767248

1-(6-bromo-2-methoxy-3-quinolyl)-4-(4-methylpyrazin-1-yl)-2-(1-naphthyl)-1-phenyl-butan-2-ol

Structural Information

Molecular Formula
C35H32BrN3O2
SMILES
CN1C=CN(C=C1)CCC(C2=CC=CC3=CC=CC=C32)(C(C4=CC=CC=C4)C5=C(N=C6C=CC(=CC6=C5)Br)OC)O
InChI
InChI=1S/C35H32BrN3O2/c1-38-19-21-39(22-20-38)18-17-35(40,31-14-8-12-25-9-6-7-13-29(25)31)33(26-10-4-3-5-11-26)30-24-27-23-28(36)15-16-32(27)37-34(30)41-2/h3-16,19-24,33,40H,17-18H2,1-2H3
InChIKey
JBBDCNLRMQNEFM-UHFFFAOYSA-N
Compound name
1-(6-bromo-2-methoxyquinolin-3-yl)-4-(4-methylpyrazin-1-yl)-2-naphthalen-1-yl-1-phenylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

605.1678 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.17508 247.4
[M+Na]+ 628.15702 253.3
[M-H]- 604.16052 256.6
[M+NH4]+ 623.20162 249.5
[M+K]+ 644.13096 239.6
[M+H-H2O]+ 588.16506 239.8
[M+HCOO]- 650.16600 254.9
[M+CH3COO]- 664.18165 252.3
[M+Na-2H]- 626.14247 250.3
[M]+ 605.16725 264.7
[M]- 605.16835 264.7
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

No patent data available for this compound.