PubChemLite - Chembl568210 (C22H23FN4O6S2)

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)C

InChI

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

InChIKey

VHEMZSSBCBTSST-UHFFFAOYSA-N

Compound name

N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-3,3-dimethyl-6-oxo-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]+	523.11158	213.4
[M+Na]+	545.09352	222.1
[M-H]-	521.09702	215.1
[M+NH4]+	540.13812	218.9
[M+K]+	561.06746	214.7
[M+H-H2O]+	505.10156	204.6
[M+HCOO]-	567.10250	214.8
[M+CH3COO]-	581.11815	239.0
[M+Na-2H]-	543.07897	218.3
[M]+	522.10375	215.5
[M]-	522.10485	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.11158

213.4

[M+Na]+

545.09352

222.1

[M-H]-

521.09702

215.1

[M+NH4]+

540.13812

218.9

[M+K]+

561.06746

214.7

[M+H-H2O]+

505.10156

204.6

[M+HCOO]-

567.10250

214.8

[M+CH3COO]-

581.11815

239.0

[M+Na-2H]-

543.07897

218.3

[M]+

522.10375

215.5

[M]-

522.10485

215.5

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

Chembl568210

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe