PubChemLite - Chembl240779 (C28H28N6O8S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=C(C=CC=N2)C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)NC5=CC=C(C=C5)C(=O)OC)O

InChI

InChI=1S/C28H28N6O8S2/c1-16(2)12-14-34-26-20(5-4-13-29-26)24(35)23(27(34)36)25-30-21-11-10-19(15-22(21)43(38,39)33-25)32-44(40,41)31-18-8-6-17(7-9-18)28(37)42-3/h4-11,13,15-16,31-32,35H,12,14H2,1-3H3,(H,30,33)

InChIKey

IELNSSQFLLWOGI-UHFFFAOYSA-N

Compound name

methyl 4-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]sulfamoylamino]benzoate

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]+	641.14828	237.2
[M+Na]+	663.13022	242.2
[M-H]-	639.13372	239.4
[M+NH4]+	658.17482	234.3
[M+K]+	679.10416	236.5
[M+H-H2O]+	623.13826	227.7
[M+HCOO]-	685.13920	238.2
[M+CH3COO]-	699.15485	264.3
[M+Na-2H]-	661.11567	245.2
[M]+	640.14045	243.2
[M]-	640.14155	243.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.14828

237.2

[M+Na]+

663.13022

242.2

[M-H]-

639.13372

239.4

[M+NH4]+

658.17482

234.3

[M+K]+

679.10416

236.5

[M+H-H2O]+

623.13826

227.7

[M+HCOO]-

685.13920

238.2

[M+CH3COO]-

699.15485

264.3

[M+Na-2H]-

661.11567

245.2

[M]+

640.14045

243.2

[M]-

640.14155

243.2

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

Chembl240779

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe