PubChemLite - Chembl496325 (C23H24FN5O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4CCCCN4N(C3=O)CC5=CC=C(C=C5)F)O

InChI

InChI=1S/C23H24FN5O6S2/c1-36(32,33)26-16-9-10-17-19(12-16)37(34,35)27-22(25-17)20-21(30)18-4-2-3-11-28(18)29(23(20)31)13-14-5-7-15(24)8-6-14/h5-10,12,18,26,30H,2-4,11,13H2,1H3,(H,25,27)

InChIKey

UWHLIQKODYRVHR-UHFFFAOYSA-N

Compound name

N-[3-[1-[(4-fluorophenyl)methyl]-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]+	550.12251	219.8
[M+Na]+	572.10445	226.6
[M-H]-	548.10795	220.0
[M+NH4]+	567.14905	221.4
[M+K]+	588.07839	218.6
[M+H-H2O]+	532.11249	210.0
[M+HCOO]-	594.11343	216.8
[M+CH3COO]-	608.12908	223.1
[M+Na-2H]-	570.08990	224.3
[M]+	549.11468	218.5
[M]-	549.11578	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.12251

219.8

[M+Na]+

572.10445

226.6

[M-H]-

548.10795

220.0

[M+NH4]+

567.14905

221.4

[M+K]+

588.07839

218.6

[M+H-H2O]+

532.11249

210.0

[M+HCOO]-

594.11343

216.8

[M+CH3COO]-

608.12908

223.1

[M+Na-2H]-

570.08990

224.3

[M]+

549.11468

218.5

[M]-

549.11578

218.5

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

Chembl496325

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe