CID 5279742

Schembl12215175

Structural Information

Molecular Formula
C24H21BrN4O3
SMILES
COC1=C2C(=CNC2=C(C=C1)Br)C(=O)C(=O)N3CCN(CC3)C4=NC=CC5=CC=CC=C54
InChI
InChI=1S/C24H21BrN4O3/c1-32-19-7-6-18(25)21-20(19)17(14-27-21)22(30)24(31)29-12-10-28(11-13-29)23-16-5-3-2-4-15(16)8-9-26-23/h2-9,14,27H,10-13H2,1H3
InChIKey
ZUKJIMRPCXMOCB-UHFFFAOYSA-N
Compound name
1-(7-bromo-4-methoxy-1H-indol-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

492.0797 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.08698 209.3
[M+Na]+ 515.06892 218.1
[M-H]- 491.07242 216.6
[M+NH4]+ 510.11352 217.5
[M+K]+ 531.04286 205.3
[M+H-H2O]+ 475.07696 205.2
[M+HCOO]- 537.07790 218.7
[M+CH3COO]- 551.09355 217.6
[M+Na-2H]- 513.05437 210.0
[M]+ 492.07915 226.3
[M]- 492.08025 226.3
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.