PubChemLite - 1-ethyl-6-fluoro-1,4-dihydro-4-oxo- 7-{[n4-3'(semicarbazideimino)-1'- isatino methyl] n'-piperazinyl}-3-quinoline carboxylic acid (C26H26FN7O5)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CN4C5=CC=CC=C5C(=C4O)N=NC(=O)N)F)C(=O)O

InChI

InChI=1S/C26H26FN7O5/c1-2-32-13-17(25(37)38)23(35)16-11-18(27)21(12-20(16)32)33-9-7-31(8-10-33)14-34-19-6-4-3-5-15(19)22(24(34)36)29-30-26(28)39/h3-6,11-13,36H,2,7-10,14H2,1H3,(H2,28,39)(H,37,38)

InChIKey

GIQQTHYTXBMPCX-UHFFFAOYSA-N

Compound name

7-[4-[[3-(carbamoyldiazenyl)-2-hydroxyindol-1-yl]methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-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]+	536.20522	226.4
[M+Na]+	558.18716	233.5
[M-H]-	534.19066	232.3
[M+NH4]+	553.23176	228.7
[M+K]+	574.16110	227.7
[M+H-H2O]+	518.19520	213.6
[M+HCOO]-	580.19614	240.2
[M+CH3COO]-	594.21179	258.6
[M+Na-2H]-	556.17261	225.1
[M]+	535.19739	227.1
[M]-	535.19849	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.20522

226.4

[M+Na]+

558.18716

233.5

[M-H]-

534.19066

232.3

[M+NH4]+

553.23176

228.7

[M+K]+

574.16110

227.7

[M+H-H2O]+

518.19520

213.6

[M+HCOO]-

580.19614

240.2

[M+CH3COO]-

594.21179

258.6

[M+Na-2H]-

556.17261

225.1

[M]+

535.19739

227.1

[M]-

535.19849

227.1

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

1-ethyl-6-fluoro-1,4-dihydro-4-oxo- 7-{[n4-3'(semicarbazideimino)-1'- isatino methyl] n'-piperazinyl}-3-quinoline carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe