PubChemLite - Chembl260084 (C22H31N5O6S2)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C1=NN(C(=O)C(=C1O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C)CCC(C)C

InChI

InChI=1S/C22H31N5O6S2/c1-7-22(4,5)19-18(28)17(21(29)27(24-19)11-10-13(2)3)20-23-15-9-8-14(25-34(6,30)31)12-16(15)35(32,33)26-20/h8-9,12-13,25,28H,7,10-11H2,1-6H3,(H,23,26)

InChIKey

YDPIHNUXRQOIJM-UHFFFAOYSA-N

Compound name

N-[3-[5-hydroxy-6-(2-methylbutan-2-yl)-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide

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]+	526.17888	219.3
[M+Na]+	548.16082	226.4
[M-H]-	524.16432	218.3
[M+NH4]+	543.20542	221.8
[M+K]+	564.13476	219.6
[M+H-H2O]+	508.16886	212.2
[M+HCOO]-	570.16980	219.3
[M+CH3COO]-	584.18545	242.1
[M+Na-2H]-	546.14627	223.1
[M]+	525.17105	225.3
[M]-	525.17215	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.17888

219.3

[M+Na]+

548.16082

226.4

[M-H]-

524.16432

218.3

[M+NH4]+

543.20542

221.8

[M+K]+

564.13476

219.6

[M+H-H2O]+

508.16886

212.2

[M+HCOO]-

570.16980

219.3

[M+CH3COO]-

584.18545

242.1

[M+Na-2H]-

546.14627

223.1

[M]+

525.17105

225.3

[M]-

525.17215

225.3

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

Chembl260084

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe