PubChemLite - Chembl476764 (C22H22N6O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C(=NN(C3=O)C4=CC=CC=C4)N5CCCC5)O

InChI

InChI=1S/C22H22N6O6S2/c1-35(31,32)25-14-9-10-16-17(13-14)36(33,34)26-20(23-16)18-19(29)21(27-11-5-6-12-27)24-28(22(18)30)15-7-3-2-4-8-15/h2-4,7-10,13,25,29H,5-6,11-12H2,1H3,(H,23,26)

InChIKey

GOQCTJJFPOIODD-UHFFFAOYSA-N

Compound name

N-[3-(5-hydroxy-3-oxo-2-phenyl-6-pyrrolidin-1-ylpyridazin-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]+	531.11153	217.8
[M+Na]+	553.09347	226.9
[M-H]-	529.09697	222.8
[M+NH4]+	548.13807	220.1
[M+K]+	569.06741	218.8
[M+H-H2O]+	513.10151	209.8
[M+HCOO]-	575.10245	220.6
[M+CH3COO]-	589.11810	223.2
[M+Na-2H]-	551.07892	221.1
[M]+	530.10370	219.3
[M]-	530.10480	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.11153

217.8

[M+Na]+

553.09347

226.9

[M-H]-

529.09697

222.8

[M+NH4]+

548.13807

220.1

[M+K]+

569.06741

218.8

[M+H-H2O]+

513.10151

209.8

[M+HCOO]-

575.10245

220.6

[M+CH3COO]-

589.11810

223.2

[M+Na-2H]-

551.07892

221.1

[M]+

530.10370

219.3

[M]-

530.10480

219.3

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

Chembl476764

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe