PubChemLite - Chembl476560 (C23H34N6O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CCN1C(=O)C(=C(C(=N1)N(C)C(C)(C)C)O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C

InChI

InChI=1S/C23H34N6O6S2/c1-22(2,3)11-12-29-21(31)17(18(30)20(25-29)28(7)23(4,5)6)19-24-15-10-9-14(26-36(8,32)33)13-16(15)37(34,35)27-19/h9-10,13,26,30H,11-12H2,1-8H3,(H,24,27)

InChIKey

RFXXKUDRQKZWSW-UHFFFAOYSA-N

Compound name

N-[3-[6-[tert-butyl(methyl)amino]-2-(3,3-dimethylbutyl)-5-hydroxy-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]+	555.20538	227.7
[M+Na]+	577.18732	233.9
[M-H]-	553.19082	227.9
[M+NH4]+	572.23192	229.4
[M+K]+	593.16126	228.6
[M+H-H2O]+	537.19536	220.6
[M+HCOO]-	599.19630	228.2
[M+CH3COO]-	613.21195	251.3
[M+Na-2H]-	575.17277	234.4
[M]+	554.19755	234.1
[M]-	554.19865	234.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.20538

227.7

[M+Na]+

577.18732

233.9

[M-H]-

553.19082

227.9

[M+NH4]+

572.23192

229.4

[M+K]+

593.16126

228.6

[M+H-H2O]+

537.19536

220.6

[M+HCOO]-

599.19630

228.2

[M+CH3COO]-

613.21195

251.3

[M+Na-2H]-

575.17277

234.4

[M]+

554.19755

234.1

[M]-

554.19865

234.1

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

Chembl476560

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe