PubChemLite - Schembl6235277 (C23H23N3O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H23N3O7S/c1-13(2)9-10-26-17-6-4-3-5-15(17)21(29)20(23(26)30)22-24-16-8-7-14(33-12-19(27)28)11-18(16)34(31,32)25-22/h3-8,11,13,29H,9-10,12H2,1-2H3,(H,24,25)(H,27,28)

InChIKey

OOIIRNDAXGQMKO-UHFFFAOYSA-N

Compound name

2-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetic 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]+	486.13295	209.3
[M+Na]+	508.11489	217.4
[M-H]-	484.11839	210.0
[M+NH4]+	503.15949	214.7
[M+K]+	524.08883	211.8
[M+H-H2O]+	468.12293	200.2
[M+HCOO]-	530.12387	214.6
[M+CH3COO]-	544.13952	232.6
[M+Na-2H]-	506.10034	211.1
[M]+	485.12512	215.1
[M]-	485.12622	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.13295

209.3

[M+Na]+

508.11489

217.4

[M-H]-

484.11839

210.0

[M+NH4]+

503.15949

214.7

[M+K]+

524.08883

211.8

[M+H-H2O]+

468.12293

200.2

[M+HCOO]-

530.12387

214.6

[M+CH3COO]-

544.13952

232.6

[M+Na-2H]-

506.10034

211.1

[M]+

485.12512

215.1

[M]-

485.12622

215.1

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

Schembl6235277

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe