PubChemLite - Chembl497361 (C22H31N5O6S2)

Structural Information

Molecular Formula

SMILES

CC12CCCN1N(C(=O)C(=C2O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)CCC(C)(C)C

InChI

InChI=1S/C22H31N5O6S2/c1-21(2,3)10-12-26-20(29)17(18(28)22(4)9-6-11-27(22)26)19-23-15-8-7-14(24-34(5,30)31)13-16(15)35(32,33)25-19/h7-8,13,24,28H,6,9-12H2,1-5H3,(H,23,25)

InChIKey

ACOGLHDMMGUBOE-UHFFFAOYSA-N

Compound name

N-[3-[1-(3,3-dimethylbutyl)-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[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	218.3
[M+Na]+	548.16082	225.5
[M-H]-	524.16432	217.4
[M+NH4]+	543.20542	225.7
[M+K]+	564.13476	220.0
[M+H-H2O]+	508.16886	213.8
[M+HCOO]-	570.16980	216.1
[M+CH3COO]-	584.18545	239.2
[M+Na-2H]-	546.14627	223.8
[M]+	525.17105	222.3
[M]-	525.17215	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.17888

218.3

[M+Na]+

548.16082

225.5

[M-H]-

524.16432

217.4

[M+NH4]+

543.20542

225.7

[M+K]+

564.13476

220.0

[M+H-H2O]+

508.16886

213.8

[M+HCOO]-

570.16980

216.1

[M+CH3COO]-

584.18545

239.2

[M+Na-2H]-

546.14627

223.8

[M]+

525.17105

222.3

[M]-

525.17215

222.3

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

Chembl497361

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe