PubChemLite - Chembl497360 (C22H31N5O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CCN1C(=O)C(=C(C2N1CCC2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)N(C)S(=O)(=O)C

InChI

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

InChIKey

LKFUDBIQCHYGLB-UHFFFAOYSA-N

Compound name

N-[3-[1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]-N-methylmethanesulfonamide

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	219.9
[M+Na]+	548.16082	226.2
[M-H]-	524.16432	220.5
[M+NH4]+	543.20542	225.9
[M+K]+	564.13476	221.5
[M+H-H2O]+	508.16886	214.7
[M+HCOO]-	570.16980	218.1
[M+CH3COO]-	584.18545	242.4
[M+Na-2H]-	546.14627	222.8
[M]+	525.17105	224.3
[M]-	525.17215	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.17888

219.9

[M+Na]+

548.16082

226.2

[M-H]-

524.16432

220.5

[M+NH4]+

543.20542

225.9

[M+K]+

564.13476

221.5

[M+H-H2O]+

508.16886

214.7

[M+HCOO]-

570.16980

218.1

[M+CH3COO]-

584.18545

242.4

[M+Na-2H]-

546.14627

222.8

[M]+

525.17105

224.3

[M]-

525.17215

224.3

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

Chembl497360

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe