PubChemLite - N-{3-[(6s)-6-ethyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-2h-1,2,4-benzothiadiazin-7-yl}methanesulfonamide (C22H23FN4O6S2)

Structural Information

Molecular Formula

SMILES

CC[C@H]1CC(=C(C(=O)N1CC2=CC=C(C=C2)F)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O

InChI

InChI=1S/C22H23FN4O6S2/c1-3-16-11-18(28)20(22(29)27(16)12-13-4-6-14(23)7-5-13)21-24-17-9-8-15(25-34(2,30)31)10-19(17)35(32,33)26-21/h4-10,16,25,28H,3,11-12H2,1-2H3,(H,24,26)/t16-/m0/s1

InChIKey

GOKCBBJQDMIWKP-INIZCTEOSA-N

Compound name

N-[3-[(2S)-2-ethyl-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]+	523.11158	215.4
[M+Na]+	545.09352	223.3
[M-H]-	521.09702	217.1
[M+NH4]+	540.13812	218.9
[M+K]+	561.06746	215.1
[M+H-H2O]+	505.10156	206.0
[M+HCOO]-	567.10250	216.8
[M+CH3COO]-	581.11815	239.4
[M+Na-2H]-	543.07897	218.2
[M]+	522.10375	216.7
[M]-	522.10485	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.11158

215.4

[M+Na]+

545.09352

223.3

[M-H]-

521.09702

217.1

[M+NH4]+

540.13812

218.9

[M+K]+

561.06746

215.1

[M+H-H2O]+

505.10156

206.0

[M+HCOO]-

567.10250

216.8

[M+CH3COO]-

581.11815

239.4

[M+Na-2H]-

543.07897

218.2

[M]+

522.10375

216.7

[M]-

522.10485

216.7

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

N-{3-[(6s)-6-ethyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-2h-1,2,4-benzothiadiazin-7-yl}methanesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe