PubChemLite - Schembl3743091 (C26H22F2N4O6S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H22F2N4O6S2/c1-39(35,36)30-19-10-11-20-23(12-19)40(37,38)31-25(29-20)24-22(33)13-21(16-4-8-18(28)9-5-16)32(26(24)34)14-15-2-6-17(27)7-3-15/h2-12,21,30,33H,13-14H2,1H3,(H,29,31)

InChIKey

VHFRTRFLRVQWNG-UHFFFAOYSA-N

Compound name

N-[3-[2-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-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]+	589.10218	230.8
[M+Na]+	611.08412	238.9
[M-H]-	587.08762	234.1
[M+NH4]+	606.12872	231.1
[M+K]+	627.05806	229.8
[M+H-H2O]+	571.09216	218.8
[M+HCOO]-	633.09310	231.2
[M+CH3COO]-	647.10875	234.5
[M+Na-2H]-	609.06957	233.3
[M]+	588.09435	230.4
[M]-	588.09545	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.10218

230.8

[M+Na]+

611.08412

238.9

[M-H]-

587.08762

234.1

[M+NH4]+

606.12872

231.1

[M+K]+

627.05806

229.8

[M+H-H2O]+

571.09216

218.8

[M+HCOO]-

633.09310

231.2

[M+CH3COO]-

647.10875

234.5

[M+Na-2H]-

609.06957

233.3

[M]+

588.09435

230.4

[M]-

588.09545

230.4

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

Schembl3743091

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe