PubChemLite - Chembl399654 (C22H23N5O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CN1C(=O)C(=C(C(=N1)C2=CC=CS2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)OCC(=O)N

InChI

InChI=1S/C22H23N5O6S2/c1-22(2,3)11-27-21(30)17(19(29)18(25-27)14-5-4-8-34-14)20-24-13-7-6-12(33-10-16(23)28)9-15(13)35(31,32)26-20/h4-9,29H,10-11H2,1-3H3,(H2,23,28)(H,24,26)

InChIKey

BBRBPOCTGYHDAB-UHFFFAOYSA-N

Compound name

2-[[3-[2-(2,2-dimethylpropyl)-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]+	518.11623	216.5
[M+Na]+	540.09817	225.3
[M-H]-	516.10167	219.5
[M+NH4]+	535.14277	220.9
[M+K]+	556.07211	218.3
[M+H-H2O]+	500.10621	209.7
[M+HCOO]-	562.10715	220.0
[M+CH3COO]-	576.12280	237.3
[M+Na-2H]-	538.08362	217.7
[M]+	517.10840	221.8
[M]-	517.10950	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.11623

216.5

[M+Na]+

540.09817

225.3

[M-H]-

516.10167

219.5

[M+NH4]+

535.14277

220.9

[M+K]+

556.07211

218.3

[M+H-H2O]+

500.10621

209.7

[M+HCOO]-

562.10715

220.0

[M+CH3COO]-

576.12280

237.3

[M+Na-2H]-

538.08362

217.7

[M]+

517.10840

221.8

[M]-

517.10950

221.8

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

Chembl399654

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe