PubChemLite - Chembl436646 (C20H21N5O6S3)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)C(=C(C(=N1)C2=CC=CS2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)S(=O)(=O)N

InChI

InChI=1S/C20H21N5O6S3/c1-11(2)7-8-25-20(27)16(18(26)17(23-25)14-4-3-9-32-14)19-22-13-6-5-12(33(21,28)29)10-15(13)34(30,31)24-19/h3-6,9-11,26H,7-8H2,1-2H3,(H,22,24)(H2,21,28,29)

InChIKey

NGTHFTIYABHOAF-UHFFFAOYSA-N

Compound name

3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

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]+	524.07265	212.6
[M+Na]+	546.05459	221.8
[M-H]-	522.05809	214.3
[M+NH4]+	541.09919	216.7
[M+K]+	562.02853	212.8
[M+H-H2O]+	506.06263	207.5
[M+HCOO]-	568.06357	211.8
[M+CH3COO]-	582.07922	217.9
[M+Na-2H]-	544.04004	215.5
[M]+	523.06482	216.1
[M]-	523.06592	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.07265

212.6

[M+Na]+

546.05459

221.8

[M-H]-

522.05809

214.3

[M+NH4]+

541.09919

216.7

[M+K]+

562.02853

212.8

[M+H-H2O]+

506.06263

207.5

[M+HCOO]-

568.06357

211.8

[M+CH3COO]-

582.07922

217.9

[M+Na-2H]-

544.04004

215.5

[M]+

523.06482

216.1

[M]-

523.06592

216.1

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

Chembl436646

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe