PubChemLite - 1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-{[n4-5'-chloro- 3'-(semicarbazidimino -1'- isatino methyl] n'-piperazinyl}-3-quinoline carboxylic acid (C26H25ClFN7O5)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CN4C5=C(C=C(C=C5)Cl)C(=C4O)N=NC(=O)N)F)C(=O)O

InChI

InChI=1S/C26H25ClFN7O5/c1-2-33-12-17(25(38)39)23(36)16-10-18(28)21(11-20(16)33)34-7-5-32(6-8-34)13-35-19-4-3-14(27)9-15(19)22(24(35)37)30-31-26(29)40/h3-4,9-12,37H,2,5-8,13H2,1H3,(H2,29,40)(H,38,39)

InChIKey

CXCIVUVMWUEROD-UHFFFAOYSA-N

Compound name

7-[4-[[3-(carbamoyldiazenyl)-5-chloro-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]+	570.16628	233.4
[M+Na]+	592.14822	241.9
[M-H]-	568.15172	239.3
[M+NH4]+	587.19282	235.5
[M+K]+	608.12216	235.4
[M+H-H2O]+	552.15626	221.2
[M+HCOO]-	614.15720	242.7
[M+CH3COO]-	628.17285	263.1
[M+Na-2H]-	590.13367	230.9
[M]+	569.15845	237.0
[M]-	569.15955	237.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.16628

233.4

[M+Na]+

592.14822

241.9

[M-H]-

568.15172

239.3

[M+NH4]+

587.19282

235.5

[M+K]+

608.12216

235.4

[M+H-H2O]+

552.15626

221.2

[M+HCOO]-

614.15720

242.7

[M+CH3COO]-

628.17285

263.1

[M+Na-2H]-

590.13367

230.9

[M]+

569.15845

237.0

[M]-

569.15955

237.1

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-{[n4-5'-chloro- 3'-(semicarbazidimino -1'- isatino methyl] n'-piperazinyl}-3-quinoline carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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