PubChemLite - Chembl363457 (C30H30N8O3S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=CC=CC=N2)N3C=C(C(=O)C4=CC(=C(C=C43)N5CCN(CC5)C6=NC7=CC=CC=C7S6)N)C(=O)O

InChI

InChI=1S/C30H30N8O3S/c31-22-17-20-24(18-25(22)34-9-11-36(12-10-34)30-33-23-5-1-2-6-26(23)42-30)38(19-21(28(20)39)29(40)41)37-15-13-35(14-16-37)27-7-3-4-8-32-27/h1-8,17-19H,9-16,31H2,(H,40,41)

InChIKey

BWLBXIDWTFIICE-UHFFFAOYSA-N

Compound name

6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid

Related CIDs

2D Structure

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]+	583.22348	232.0
[M+Na]+	605.20542	238.0
[M-H]-	581.20892	238.3
[M+NH4]+	600.25002	227.9
[M+K]+	621.17936	227.8
[M+H-H2O]+	565.21346	218.5
[M+HCOO]-	627.21440	232.6
[M+CH3COO]-	641.23005	234.4
[M+Na-2H]-	603.19087	229.3
[M]+	582.21565	227.9
[M]-	582.21675	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.22348

232.0

[M+Na]+

605.20542

238.0

[M-H]-

581.20892

238.3

[M+NH4]+

600.25002

227.9

[M+K]+

621.17936

227.8

[M+H-H2O]+

565.21346

218.5

[M+HCOO]-

627.21440

232.6

[M+CH3COO]-

641.23005

234.4

[M+Na-2H]-

603.19087

229.3

[M]+

582.21565

227.9

[M]-

582.21675

227.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl363457

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe