PubChemLite - Schembl3746169 (C27H25FN4O6S2)

Structural Information

Molecular Formula

SMILES

CC1(CN(C(=O)C(=C1O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C)CC4=CC=C(C=C4)F)C5=CC=CC=C5

InChI

InChI=1S/C27H25FN4O6S2/c1-27(18-6-4-3-5-7-18)16-32(15-17-8-10-19(28)11-9-17)26(34)23(24(27)33)25-29-21-13-12-20(30-39(2,35)36)14-22(21)40(37,38)31-25/h3-14,30,33H,15-16H2,1-2H3,(H,29,31)

InChIKey

LQDKFQQEGHPRQY-UHFFFAOYSA-N

Compound name

N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-6-oxo-3-phenyl-2H-pyridin-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]+	585.12721	229.9
[M+Na]+	607.10915	237.7
[M-H]-	583.11265	234.1
[M+NH4]+	602.15375	232.1
[M+K]+	623.08309	229.7
[M+H-H2O]+	567.11719	218.8
[M+HCOO]-	629.11813	231.1
[M+CH3COO]-	643.13378	233.9
[M+Na-2H]-	605.09460	235.1
[M]+	584.11938	230.9
[M]-	584.12048	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.12721

229.9

[M+Na]+

607.10915

237.7

[M-H]-

583.11265

234.1

[M+NH4]+

602.15375

232.1

[M+K]+

623.08309

229.7

[M+H-H2O]+

567.11719

218.8

[M+HCOO]-

629.11813

231.1

[M+CH3COO]-

643.13378

233.9

[M+Na-2H]-

605.09460

235.1

[M]+

584.11938

230.9

[M]-

584.12048

230.9

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

Schembl3746169

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe