PubChemLite - 7-[4-[[(3z)-5-bromo-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 (C35H30BrFN8O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H30BrFN8O6S/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

LKLFDCNAKYKMIH-UHFFFAOYSA-N

Compound name

7-[4-[[5-bromo-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]+	789.12488	256.1
[M+Na]+	811.10682	262.4
[M-H]-	787.11032	266.1
[M+NH4]+	806.15142	250.2
[M+K]+	827.08076	250.1
[M+H-H2O]+	771.11486	250.0
[M+HCOO]-	833.11580	257.3
[M+CH3COO]-	847.13145	259.0
[M+Na-2H]-	809.09227	256.8
[M]+	788.11705	274.1
[M]-	788.11815	274.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

789.12488

256.1

[M+Na]+

811.10682

262.4

[M-H]-

787.11032

266.1

[M+NH4]+

806.15142

250.2

[M+K]+

827.08076

250.1

[M+H-H2O]+

771.11486

250.0

[M+HCOO]-

833.11580

257.3

[M+CH3COO]-

847.13145

259.0

[M+Na-2H]-

809.09227

256.8

[M]+

788.11705

274.1

[M]-

788.11815

274.1

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-bromo-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

Literature stripe

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