CID 5280293

Chembl4450106

Structural Information

Molecular Formula
C23H21N3O4
SMILES
CC1CN(CCN1C(=O)C(=O)C2=NC3=C(C=C2)C(=CC=C3)O)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C23H21N3O4/c1-15-14-25(22(29)16-6-3-2-4-7-16)12-13-26(15)23(30)21(28)19-11-10-17-18(24-19)8-5-9-20(17)27/h2-11,15,27H,12-14H2,1H3
InChIKey
NPBLAXPSNOYLCT-UHFFFAOYSA-N
Compound name
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(5-hydroxyquinolin-2-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.1532 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.16048 196.4
[M+Na]+ 426.14242 200.9
[M-H]- 402.14592 200.7
[M+NH4]+ 421.18702 202.0
[M+K]+ 442.11636 195.4
[M+H-H2O]+ 386.15046 184.4
[M+HCOO]- 448.15140 206.7
[M+CH3COO]- 462.16705 203.0
[M+Na-2H]- 424.12787 195.9
[M]+ 403.15265 192.9
[M]- 403.15375 192.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.