PubChemLite - Chembl238897 (C28H30N6O7S2)

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)NCC5=CC(=CC=C5)OC)O

InChI

InChI=1S/C28H30N6O7S2/c1-17(2)11-13-34-27-21(8-5-12-29-27)25(35)24(28(34)36)26-31-22-10-9-19(15-23(22)42(37,38)33-26)32-43(39,40)30-16-18-6-4-7-20(14-18)41-3/h4-10,12,14-15,17,30,32,35H,11,13,16H2,1-3H3,(H,31,33)

InChIKey

SLRBRBMTPCQMEP-UHFFFAOYSA-N

Compound name

4-hydroxy-3-[7-[(3-methoxyphenyl)methylsulfamoylamino]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl]-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]+	627.16902	236.4
[M+Na]+	649.15096	242.2
[M-H]-	625.15446	238.5
[M+NH4]+	644.19556	234.4
[M+K]+	665.12490	235.2
[M+H-H2O]+	609.15900	226.4
[M+HCOO]-	671.15994	238.0
[M+CH3COO]-	685.17559	262.1
[M+Na-2H]-	647.13641	244.3
[M]+	626.16119	242.2
[M]-	626.16229	242.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.16902

236.4

[M+Na]+

649.15096

242.2

[M-H]-

625.15446

238.5

[M+NH4]+

644.19556

234.4

[M+K]+

665.12490

235.2

[M+H-H2O]+

609.15900

226.4

[M+HCOO]-

671.15994

238.0

[M+CH3COO]-

685.17559

262.1

[M+Na-2H]-

647.13641

244.3

[M]+

626.16119

242.2

[M]-

626.16229

242.2

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

Chembl238897

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe