CID 16072529

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

Structural Information

Molecular Formula
C32H27BrN4O2
SMILES
COC1=C(C=C2C=C(C=CC2=N1)Br)C(C3=CC=CC=C3)C(CCN4C=NC=N4)(C5=CC=CC6=CC=CC=C65)O
InChI
InChI=1S/C32H27BrN4O2/c1-39-31-27(19-24-18-25(33)14-15-29(24)36-31)30(23-9-3-2-4-10-23)32(38,16-17-37-21-34-20-35-37)28-13-7-11-22-8-5-6-12-26(22)28/h2-15,18-21,30,38H,16-17H2,1H3
InChIKey
OIBXALWCAXGYJD-UHFFFAOYSA-N
Compound name
1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-1-yl-1-phenyl-4-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.1317 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.13898 235.8
[M+Na]+ 601.12092 243.6
[M-H]- 577.12442 245.5
[M+NH4]+ 596.16552 239.8
[M+K]+ 617.09486 230.1
[M+H-H2O]+ 561.12896 230.0
[M+HCOO]- 623.12990 245.9
[M+CH3COO]- 637.14555 242.4
[M+Na-2H]- 599.10637 239.3
[M]+ 578.13115 255.1
[M]- 578.13225 255.1
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.