PubChemLite - Chembl211408 (C26H25N5O6S2)

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)C5=CC=CC=C5)O

InChI

InChI=1S/C26H25N5O6S2/c1-16(2)12-14-31-25-19(9-6-13-27-25)23(32)22(26(31)33)24-28-20-11-10-17(15-21(20)39(36,37)30-24)29-38(34,35)18-7-4-3-5-8-18/h3-11,13,15-16,29,32H,12,14H2,1-2H3,(H,28,30)

InChIKey

CPLQQJNXYJHRQS-UHFFFAOYSA-N

Compound name

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

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]+	568.13191	226.2
[M+Na]+	590.11385	234.1
[M-H]-	566.11735	228.8
[M+NH4]+	585.15845	227.0
[M+K]+	606.08779	226.0
[M+H-H2O]+	550.12189	216.6
[M+HCOO]-	612.12283	227.7
[M+CH3COO]-	626.13848	230.4
[M+Na-2H]-	588.09930	233.1
[M]+	567.12408	230.4
[M]-	567.12518	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.13191

226.2

[M+Na]+

590.11385

234.1

[M-H]-

566.11735

228.8

[M+NH4]+

585.15845

227.0

[M+K]+

606.08779

226.0

[M+H-H2O]+

550.12189

216.6

[M+HCOO]-

612.12283

227.7

[M+CH3COO]-

626.13848

230.4

[M+Na-2H]-

588.09930

233.1

[M]+

567.12408

230.4

[M]-

567.12518

230.4

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

Chembl211408

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe