PubChemLite - Chembl549841 (C21H22N4O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=C(C=CS2)C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)OCC(=O)N)O

InChI

InChI=1S/C21H22N4O6S2/c1-11(2)5-7-25-20(28)17(18(27)13-6-8-32-21(13)25)19-23-14-4-3-12(31-10-16(22)26)9-15(14)33(29,30)24-19/h3-4,6,8-9,11,27H,5,7,10H2,1-2H3,(H2,22,26)(H,23,24)

InChIKey

JSKPLHQOBUPKFS-UHFFFAOYSA-N

Compound name

2-[[3-[4-hydroxy-7-(3-methylbutyl)-6-oxothieno[2,3-b]pyridin-5-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]+	491.10536	206.2
[M+Na]+	513.08730	215.6
[M-H]-	489.09080	208.0
[M+NH4]+	508.13190	214.2
[M+K]+	529.06124	209.0
[M+H-H2O]+	473.09534	200.2
[M+HCOO]-	535.09628	211.3
[M+CH3COO]-	549.11193	234.3
[M+Na-2H]-	511.07275	207.5
[M]+	490.09753	213.8
[M]-	490.09863	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.10536

206.2

[M+Na]+

513.08730

215.6

[M-H]-

489.09080

208.0

[M+NH4]+

508.13190

214.2

[M+K]+

529.06124

209.0

[M+H-H2O]+

473.09534

200.2

[M+HCOO]-

535.09628

211.3

[M+CH3COO]-

549.11193

234.3

[M+Na-2H]-

511.07275

207.5

[M]+

490.09753

213.8

[M]-

490.09863

213.8

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

Chembl549841

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe