PubChemLite - Chembl240350 (C24H28N6O6S2)

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)N5CCCC5)O

InChI

InChI=1S/C24H28N6O6S2/c1-15(2)9-13-30-23-17(6-5-10-25-23)21(31)20(24(30)32)22-26-18-8-7-16(14-19(18)37(33,34)28-22)27-38(35,36)29-11-3-4-12-29/h5-8,10,14-15,27,31H,3-4,9,11-13H2,1-2H3,(H,26,28)

InChIKey

FVYCFNSGEWBHNP-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]pyrrolidine-1-sulfonamide

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]+	561.15848	223.5
[M+Na]+	583.14042	230.9
[M-H]-	559.14392	225.4
[M+NH4]+	578.18502	225.6
[M+K]+	599.11436	223.7
[M+H-H2O]+	543.14846	216.4
[M+HCOO]-	605.14940	223.0
[M+CH3COO]-	619.16505	227.6
[M+Na-2H]-	581.12587	226.8
[M]+	560.15065	226.7
[M]-	560.15175	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.15848

223.5

[M+Na]+

583.14042

230.9

[M-H]-

559.14392

225.4

[M+NH4]+

578.18502

225.6

[M+K]+

599.11436

223.7

[M+H-H2O]+

543.14846

216.4

[M+HCOO]-

605.14940

223.0

[M+CH3COO]-

619.16505

227.6

[M+Na-2H]-

581.12587

226.8

[M]+

560.15065

226.7

[M]-

560.15175

226.7

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

Chembl240350

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe