PubChemLite - Chembl1084406 (C23H23N3O6S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)C(=O)OC)O

InChI

InChI=1S/C23H23N3O6S/c1-13(2)10-11-26-17-7-5-4-6-15(17)20(27)19(22(26)28)21-24-16-9-8-14(23(29)32-3)12-18(16)33(30,31)25-21/h4-9,12-13,27H,10-11H2,1-3H3,(H,24,25)

InChIKey

AZMMYIIBJQULQS-UHFFFAOYSA-N

Compound name

methyl 3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-carboxylate

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]+	470.13805	207.5
[M+Na]+	492.11999	216.6
[M-H]-	468.12349	209.7
[M+NH4]+	487.16459	214.5
[M+K]+	508.09393	210.8
[M+H-H2O]+	452.12803	198.2
[M+HCOO]-	514.12897	214.2
[M+CH3COO]-	528.14462	231.6
[M+Na-2H]-	490.10544	209.1
[M]+	469.13022	213.5
[M]-	469.13132	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.13805

207.5

[M+Na]+

492.11999

216.6

[M-H]-

468.12349

209.7

[M+NH4]+

487.16459

214.5

[M+K]+

508.09393

210.8

[M+H-H2O]+

452.12803

198.2

[M+HCOO]-

514.12897

214.2

[M+CH3COO]-

528.14462

231.6

[M+Na-2H]-

490.10544

209.1

[M]+

469.13022

213.5

[M]-

469.13132

213.5

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

Chembl1084406

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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