PubChemLite - Chembl252399 (C23H23N5O6S2)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)CN2C(=O)C(=C(C(=N2)C3=CC=CS3)O)C4=NS(=O)(=O)C5=C(N4)C=CC(=C5)OCC(=O)N

InChI

InChI=1S/C23H23N5O6S2/c24-18(29)12-34-14-7-8-15-17(10-14)36(32,33)27-22(25-15)19-21(30)20(16-6-3-9-35-16)26-28(23(19)31)11-13-4-1-2-5-13/h3,6-10,13,30H,1-2,4-5,11-12H2,(H2,24,29)(H,25,27)

InChIKey

WXBAKLMNPGUNAF-UHFFFAOYSA-N

Compound name

2-[[3-[2-(cyclopentylmethyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide

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]+	530.11623	214.3
[M+Na]+	552.09817	222.5
[M-H]-	528.10167	220.7
[M+NH4]+	547.14277	220.0
[M+K]+	568.07211	215.8
[M+H-H2O]+	512.10621	208.1
[M+HCOO]-	574.10715	219.2
[M+CH3COO]-	588.12280	220.5
[M+Na-2H]-	550.08362	211.8
[M]+	529.10840	217.3
[M]-	529.10950	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.11623

214.3

[M+Na]+

552.09817

222.5

[M-H]-

528.10167

220.7

[M+NH4]+

547.14277

220.0

[M+K]+

568.07211

215.8

[M+H-H2O]+

512.10621

208.1

[M+HCOO]-

574.10715

219.2

[M+CH3COO]-

588.12280

220.5

[M+Na-2H]-

550.08362

211.8

[M]+

529.10840

217.3

[M]-

529.10950

217.3

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

Chembl252399

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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