PubChemLite - Chembl211004 (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)NC(=O)OCC5=CC=CC=C5)O

InChI

InChI=1S/C28H28N6O8S2/c1-17(2)12-14-34-26-20(9-6-13-29-26)24(35)23(27(34)36)25-30-21-11-10-19(15-22(21)43(38,39)32-25)31-44(40,41)33-28(37)42-16-18-7-4-3-5-8-18/h3-11,13,15,17,31,35H,12,14,16H2,1-2H3,(H,30,32)(H,33,37)

InChIKey

YPEDUBJNABFKJF-UHFFFAOYSA-N

Compound name

benzyl N-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]sulfamoyl]carbamate

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	236.1
[M+Na]+	663.13022	240.6
[M-H]-	639.13372	238.0
[M+NH4]+	658.17482	233.1
[M+K]+	679.10416	234.7
[M+H-H2O]+	623.13826	226.5
[M+HCOO]-	685.13920	237.2
[M+CH3COO]-	699.15485	262.3
[M+Na-2H]-	661.11567	244.8
[M]+	640.14045	241.5
[M]-	640.14155	241.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.14828

236.1

[M+Na]+

663.13022

240.6

[M-H]-

639.13372

238.0

[M+NH4]+

658.17482

233.1

[M+K]+

679.10416

234.7

[M+H-H2O]+

623.13826

226.5

[M+HCOO]-

685.13920

237.2

[M+CH3COO]-

699.15485

262.3

[M+Na-2H]-

661.11567

244.8

[M]+

640.14045

241.5

[M]-

640.14155

241.5

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

Chembl211004

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe