PubChemLite - Chembl412121 (C22H24N4O7S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C=C(C(=C(C1=O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C)O)C4=CC=CO4

InChI

InChI=1S/C22H24N4O7S2/c1-13(2)8-9-26-12-15(17-5-4-10-33-17)20(27)19(22(26)28)21-23-16-7-6-14(24-34(3,29)30)11-18(16)35(31,32)25-21/h4-7,10-13,24,27H,8-9H2,1-3H3,(H,23,25)

InChIKey

KYEAHRCJFJENGE-UHFFFAOYSA-N

Compound name

N-[3-[5-(furan-2-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxopyridin-3-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]+	521.11592	216.2
[M+Na]+	543.09786	225.0
[M-H]-	519.10136	221.4
[M+NH4]+	538.14246	220.6
[M+K]+	559.07180	219.7
[M+H-H2O]+	503.10590	209.5
[M+HCOO]-	565.10684	221.1
[M+CH3COO]-	579.12249	238.0
[M+Na-2H]-	541.08331	218.8
[M]+	520.10809	223.1
[M]-	520.10919	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.11592

216.2

[M+Na]+

543.09786

225.0

[M-H]-

519.10136

221.4

[M+NH4]+

538.14246

220.6

[M+K]+

559.07180

219.7

[M+H-H2O]+

503.10590

209.5

[M+HCOO]-

565.10684

221.1

[M+CH3COO]-

579.12249

238.0

[M+Na-2H]-

541.08331

218.8

[M]+

520.10809

223.1

[M]-

520.10919

223.1

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

Chembl412121

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe