PubChemLite - Chembl383733 (C26H26N6O6S2)

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=CC=C5)O

InChI

InChI=1S/C26H26N6O6S2/c1-16(2)12-14-32-25-19(9-6-13-27-25)23(33)22(26(32)34)24-28-20-11-10-18(15-21(20)39(35,36)31-24)30-40(37,38)29-17-7-4-3-5-8-17/h3-11,13,15-16,29-30,33H,12,14H2,1-2H3,(H,28,31)

InChIKey

UUFKFSBKALFSCD-UHFFFAOYSA-N

Compound name

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

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]+	583.14278	226.5
[M+Na]+	605.12472	233.4
[M-H]-	581.12822	228.9
[M+NH4]+	600.16932	226.3
[M+K]+	621.09866	225.4
[M+H-H2O]+	565.13276	216.9
[M+HCOO]-	627.13370	228.8
[M+CH3COO]-	641.14935	230.2
[M+Na-2H]-	603.11017	235.1
[M]+	582.13495	230.2
[M]-	582.13605	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.14278

226.5

[M+Na]+

605.12472

233.4

[M-H]-

581.12822

228.9

[M+NH4]+

600.16932

226.3

[M+K]+

621.09866

225.4

[M+H-H2O]+

565.13276

216.9

[M+HCOO]-

627.13370

228.8

[M+CH3COO]-

641.14935

230.2

[M+Na-2H]-

603.11017

235.1

[M]+

582.13495

230.2

[M]-

582.13605

230.2

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

Chembl383733

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe