PubChemLite - Chembl210541 (C23H25ClN6O8S2)

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)OCCCl)O

InChI

InChI=1S/C23H25ClN6O8S2/c1-13(2)7-10-30-21-15(4-3-9-25-21)19(31)18(22(30)32)20-26-16-6-5-14(12-17(16)39(34,35)28-20)27-40(36,37)29-23(33)38-11-8-24/h3-6,9,12-13,27,31H,7-8,10-11H2,1-2H3,(H,26,28)(H,29,33)

InChIKey

GRZUQDOYLTVPSO-UHFFFAOYSA-N

Compound name

2-chloroethyl 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]+	613.09364	223.1
[M+Na]+	635.07558	229.1
[M-H]-	611.07908	222.9
[M+NH4]+	630.12018	223.1
[M+K]+	651.04952	223.5
[M+H-H2O]+	595.08362	216.5
[M+HCOO]-	657.08456	220.6
[M+CH3COO]-	671.10021	255.1
[M+Na-2H]-	633.06103	231.3
[M]+	612.08581	232.0
[M]-	612.08691	232.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.09364

223.1

[M+Na]+

635.07558

229.1

[M-H]-

611.07908

222.9

[M+NH4]+

630.12018

223.1

[M+K]+

651.04952

223.5

[M+H-H2O]+

595.08362

216.5

[M+HCOO]-

657.08456

220.6

[M+CH3COO]-

671.10021

255.1

[M+Na-2H]-

633.06103

231.3

[M]+

612.08581

232.0

[M]-

612.08691

232.0

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

Chembl210541

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe