PubChemLite - Chembl497362 (C22H31N5O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CCN1C(=O)C(=C(C2N1CCCC2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C

InChI

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

InChIKey

BQPZAFXWOOYNCK-UHFFFAOYSA-N

Compound name

N-[3-[1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-b]pyridazin-3-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	219.0
[M+Na]+	548.16082	224.0
[M-H]-	524.16432	216.9
[M+NH4]+	543.20542	222.0
[M+K]+	564.13476	217.7
[M+H-H2O]+	508.16886	212.0
[M+HCOO]-	570.16980	214.4
[M+CH3COO]-	584.18545	240.7
[M+Na-2H]-	546.14627	224.2
[M]+	525.17105	219.6
[M]-	525.17215	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.17888

219.0

[M+Na]+

548.16082

224.0

[M-H]-

524.16432

216.9

[M+NH4]+

543.20542

222.0

[M+K]+

564.13476

217.7

[M+H-H2O]+

508.16886

212.0

[M+HCOO]-

570.16980

214.4

[M+CH3COO]-

584.18545

240.7

[M+Na-2H]-

546.14627

224.2

[M]+

525.17105

219.6

[M]-

525.17215

219.6

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

Chembl497362

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe