CID 5280262

Chembl4521757

Structural Information

Molecular Formula

C₂₃H₂₁N₃O₃

SMILES

CC1CN(CCN1C(=O)C(=O)C2=NC3=CC=CC=C3C=C2)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C23H21N3O3/c1-16-15-25(22(28)18-8-3-2-4-9-18)13-14-26(16)23(29)21(27)20-12-11-17-7-5-6-10-19(17)24-20/h2-12,16H,13-15H2,1H3

InChIKey

KJOPIOBFTIRSBW-UHFFFAOYSA-N

Compound name

1-(4-benzoyl-2-methylpiperazin-1-yl)-2-quinolin-2-ylethane-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 387.1583 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	388.165576	193.4
[M+Na]+	410.147518	197.7
[M-H]-	386.151024	198.6
[M+NH4]+	405.192123	200.1
[M+K]+	426.121458	192.0
[M+H-H2O]+	370.155560	180.9
[M+HCOO]-	432.156501	205.1
[M+CH3COO]-	446.172151	200.4
[M+Na-2H]-	408.132966	193.9
[M]+	387.15775142	189.7
[M]-	387.15884858	189.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.