PubChemLite - Chembl265190 (C23H31N5O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)C(=C(C(=N1)C2CCCCC2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C

InChI

InChI=1S/C23H31N5O6S2/c1-14(2)11-12-28-23(30)19(21(29)20(25-28)15-7-5-4-6-8-15)22-24-17-10-9-16(26-35(3,31)32)13-18(17)36(33,34)27-22/h9-10,13-15,26,29H,4-8,11-12H2,1-3H3,(H,24,27)

InChIKey

MCCDRQLGNMTBSH-UHFFFAOYSA-N

Compound name

N-[3-[6-cyclohexyl-5-hydroxy-2-(3-methylbutyl)-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]+	538.17888	218.9
[M+Na]+	560.16082	224.2
[M-H]-	536.16432	219.7
[M+NH4]+	555.20542	220.2
[M+K]+	576.13476	216.9
[M+H-H2O]+	520.16886	210.4
[M+HCOO]-	582.16980	217.5
[M+CH3COO]-	596.18545	242.5
[M+Na-2H]-	558.14627	221.1
[M]+	537.17105	219.6
[M]-	537.17215	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.17888

218.9

[M+Na]+

560.16082

224.2

[M-H]-

536.16432

219.7

[M+NH4]+

555.20542

220.2

[M+K]+

576.13476

216.9

[M+H-H2O]+

520.16886

210.4

[M+HCOO]-

582.16980

217.5

[M+CH3COO]-

596.18545

242.5

[M+Na-2H]-

558.14627

221.1

[M]+

537.17105

219.6

[M]-

537.17215

219.6

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

Chembl265190

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe