PubChemLite - Chembl260255 (C22H31N5O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCC1=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/c1-13(2)6-8-17-20(28)19(22(29)27(24-17)11-10-14(3)4)21-23-16-9-7-15(25-34(5,30)31)12-18(16)35(32,33)26-21/h7,9,12-14,25,28H,6,8,10-11H2,1-5H3,(H,23,26)

InChIKey

OZBDIWCFKMFKFC-UHFFFAOYSA-N

Compound name

N-[3-[5-hydroxy-2,6-bis(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	216.0
[M+Na]+	548.16082	222.7
[M-H]-	524.16432	214.9
[M+NH4]+	543.20542	218.4
[M+K]+	564.13476	215.8
[M+H-H2O]+	508.16886	208.6
[M+HCOO]-	570.16980	216.5
[M+CH3COO]-	584.18545	242.6
[M+Na-2H]-	546.14627	217.7
[M]+	525.17105	222.1
[M]-	525.17215	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.17888

216.0

[M+Na]+

548.16082

222.7

[M-H]-

524.16432

214.9

[M+NH4]+

543.20542

218.4

[M+K]+

564.13476

215.8

[M+H-H2O]+

508.16886

208.6

[M+HCOO]-

570.16980

216.5

[M+CH3COO]-

584.18545

242.6

[M+Na-2H]-

546.14627

217.7

[M]+

525.17105

222.1

[M]-

525.17215

222.1

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

Chembl260255

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe