PubChemLite - 7-[4-[[(3z)-5-chloro-2-oxo-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]imino-indolin-1-yl]methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid (C35H30ClFN8O6S)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CN4C5=C(C=C(C=C5)Cl)C(=NC6=CC=C(C=C6)S(=O)(=O)NC7=NC=CC=N7)C4=O)F)C(=O)O

InChI

InChI=1S/C35H30ClFN8O6S/c1-2-43-19-26(34(48)49)32(46)25-17-27(37)30(18-29(25)43)44-14-12-42(13-15-44)20-45-28-9-4-21(36)16-24(28)31(33(45)47)40-22-5-7-23(8-6-22)52(50,51)41-35-38-10-3-11-39-35/h3-11,16-19H,2,12-15,20H2,1H3,(H,48,49)(H,38,39,41)

InChIKey

OOLFWNJAJNCHGV-UHFFFAOYSA-N

Compound name

7-[4-[[5-chloro-2-oxo-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]iminoindol-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]+	745.17543	265.6
[M+Na]+	767.15737	271.4
[M-H]-	743.16087	273.9
[M+NH4]+	762.20197	257.6
[M+K]+	783.13131	263.6
[M+H-H2O]+	727.16541	251.4
[M+HCOO]-	789.16635	263.6
[M+CH3COO]-	803.18200	266.5
[M+Na-2H]-	765.14282	264.3
[M]+	744.16760	268.9
[M]-	744.16870	268.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

745.17543

265.6

[M+Na]+

767.15737

271.4

[M-H]-

743.16087

273.9

[M+NH4]+

762.20197

257.6

[M+K]+

783.13131

263.6

[M+H-H2O]+

727.16541

251.4

[M+HCOO]-

789.16635

263.6

[M+CH3COO]-

803.18200

266.5

[M+Na-2H]-

765.14282

264.3

[M]+

744.16760

268.9

[M]-

744.16870

268.9

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

7-[4-[[(3z)-5-chloro-2-oxo-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]imino-indolin-1-yl]methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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