PubChemLite - Chembl585891 (C26H23FN4O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C[C@@H](N(C3=O)CC4=CC=C(C=C4)F)C5=CC=CC=C5)O

InChI

InChI=1S/C26H23FN4O6S2/c1-38(34,35)29-19-11-12-20-23(13-19)39(36,37)30-25(28-20)24-22(32)14-21(17-5-3-2-4-6-17)31(26(24)33)15-16-7-9-18(27)10-8-16/h2-13,21,29,32H,14-15H2,1H3,(H,28,30)/t21-/m1/s1

InChIKey

UNYFDZIVRUSSDO-OAQYLSRUSA-N

Compound name

N-[3-[(2R)-1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2-phenyl-2,3-dihydropyridin-5-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]+	571.11158	227.5
[M+Na]+	593.09352	235.0
[M-H]-	569.09702	231.9
[M+NH4]+	588.13812	228.4
[M+K]+	609.06746	226.2
[M+H-H2O]+	553.10156	216.4
[M+HCOO]-	615.10250	229.0
[M+CH3COO]-	629.11815	231.5
[M+Na-2H]-	591.07897	231.1
[M]+	570.10375	227.5
[M]-	570.10485	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.11158

227.5

[M+Na]+

593.09352

235.0

[M-H]-

569.09702

231.9

[M+NH4]+

588.13812

228.4

[M+K]+

609.06746

226.2

[M+H-H2O]+

553.10156

216.4

[M+HCOO]-

615.10250

229.0

[M+CH3COO]-

629.11815

231.5

[M+Na-2H]-

591.07897

231.1

[M]+

570.10375

227.5

[M]-

570.10485

227.5

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

Chembl585891

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe