PubChemLite - Chembl209357 (C24H24N6O8S2)

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)OCC#C)O

InChI

InChI=1S/C24H24N6O8S2/c1-4-12-38-24(33)29-40(36,37)27-15-7-8-17-18(13-15)39(34,35)28-21(26-17)19-20(31)16-6-5-10-25-22(16)30(23(19)32)11-9-14(2)3/h1,5-8,10,13-14,27,31H,9,11-12H2,2-3H3,(H,26,28)(H,29,33)

InChIKey

QYSCJAVTMFOPPW-UHFFFAOYSA-N

Compound name

prop-2-ynyl 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]+	589.11698	238.4
[M+Na]+	611.09892	245.4
[M-H]-	587.10242	235.4
[M+NH4]+	606.14352	237.2
[M+K]+	627.07286	238.8
[M+H-H2O]+	571.10696	224.6
[M+HCOO]-	633.10790	234.7
[M+CH3COO]-	647.12355	253.7
[M+Na-2H]-	609.08437	241.9
[M]+	588.10915	237.8
[M]-	588.11025	237.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.11698

238.4

[M+Na]+

611.09892

245.4

[M-H]-

587.10242

235.4

[M+NH4]+

606.14352

237.2

[M+K]+

627.07286

238.8

[M+H-H2O]+

571.10696

224.6

[M+HCOO]-

633.10790

234.7

[M+CH3COO]-

647.12355

253.7

[M+Na-2H]-

609.08437

241.9

[M]+

588.10915

237.8

[M]-

588.11025

237.8

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

Chembl209357

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe