PubChemLite - N-(3-{5-hydroxy-2-(3-methylbutyl)-6-[(2-methylpiperidin-1-yl)amino]-3-oxo-2,3-dihydropyridazin-4-yl}-1,1-dioxido-4h-1,2,4-benzothiadiazin-7-yl)methanesulfonamide (C23H33N7O6S2)

Structural Information

Molecular Formula

SMILES

CC1CCCCN1NC2=NN(C(=O)C(=C2O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)CCC(C)C

InChI

InChI=1S/C23H33N7O6S2/c1-14(2)10-12-30-23(32)19(20(31)22(26-30)25-29-11-6-5-7-15(29)3)21-24-17-9-8-16(27-37(4,33)34)13-18(17)38(35,36)28-21/h8-9,13-15,27,31H,5-7,10-12H2,1-4H3,(H,24,28)(H,25,26)

InChIKey

NMOUNFWSELBXDH-UHFFFAOYSA-N

Compound name

N-[3-[5-hydroxy-2-(3-methylbutyl)-6-[(2-methylpiperidin-1-yl)amino]-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]+	568.20064	224.5
[M+Na]+	590.18258	229.6
[M-H]-	566.18608	224.4
[M+NH4]+	585.22718	223.2
[M+K]+	606.15652	222.1
[M+H-H2O]+	550.19062	216.1
[M+HCOO]-	612.19156	222.9
[M+CH3COO]-	626.20721	251.9
[M+Na-2H]-	588.16803	227.8
[M]+	567.19281	225.5
[M]-	567.19391	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.20064

224.5

[M+Na]+

590.18258

229.6

[M-H]-

566.18608

224.4

[M+NH4]+

585.22718

223.2

[M+K]+

606.15652

222.1

[M+H-H2O]+

550.19062

216.1

[M+HCOO]-

612.19156

222.9

[M+CH3COO]-

626.20721

251.9

[M+Na-2H]-

588.16803

227.8

[M]+

567.19281

225.5

[M]-

567.19391

225.5

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

N-(3-{5-hydroxy-2-(3-methylbutyl)-6-[(2-methylpiperidin-1-yl)amino]-3-oxo-2,3-dihydropyridazin-4-yl}-1,1-dioxido-4h-1,2,4-benzothiadiazin-7-yl)methanesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe