PubChemLite - Chembl259837 (C27H30N4O7S2)

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)/C=C/C4=CC=C(C=C4)OC

InChI

InChI=1S/C27H30N4O7S2/c1-17(2)13-14-31-16-19(8-5-18-6-10-21(38-3)11-7-18)25(32)24(27(31)33)26-28-22-12-9-20(29-39(4,34)35)15-23(22)40(36,37)30-26/h5-12,15-17,29,32H,13-14H2,1-4H3,(H,28,30)/b8-5+

InChIKey

RDFLKLRNQDOJTM-VMPITWQZSA-N

Compound name

N-[3-[4-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]-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]+	587.16288	232.7
[M+Na]+	609.14482	239.2
[M-H]-	585.14832	235.6
[M+NH4]+	604.18942	233.3
[M+K]+	625.11876	231.6
[M+H-H2O]+	569.15286	223.3
[M+HCOO]-	631.15380	235.4
[M+CH3COO]-	645.16945	252.1
[M+Na-2H]-	607.13027	235.4
[M]+	586.15505	238.8
[M]-	586.15615	238.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.16288

232.7

[M+Na]+

609.14482

239.2

[M-H]-

585.14832

235.6

[M+NH4]+

604.18942

233.3

[M+K]+

625.11876

231.6

[M+H-H2O]+

569.15286

223.3

[M+HCOO]-

631.15380

235.4

[M+CH3COO]-

645.16945

252.1

[M+Na-2H]-

607.13027

235.4

[M]+

586.15505

238.8

[M]-

586.15615

238.8

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

Chembl259837

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe