PubChemLite - Chembl402906 (C23H27N5O7S3)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)C(=C(C(=N1)C2=CC=CS2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)N(COC)S(=O)(=O)C

InChI

InChI=1S/C23H27N5O7S3/c1-14(2)9-10-27-23(30)19(21(29)20(25-27)17-6-5-11-36-17)22-24-16-8-7-15(12-18(16)38(33,34)26-22)28(13-35-3)37(4,31)32/h5-8,11-12,14,29H,9-10,13H2,1-4H3,(H,24,26)

InChIKey

KPCLGLHETGDCKN-UHFFFAOYSA-N

Compound name

N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]-N-(methoxymethyl)methanesulfonamide

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]+	582.11452	224.6
[M+Na]+	604.09646	231.6
[M-H]-	580.09996	227.4
[M+NH4]+	599.14106	226.9
[M+K]+	620.07040	224.8
[M+H-H2O]+	564.10450	218.7
[M+HCOO]-	626.10544	223.9
[M+CH3COO]-	640.12109	248.7
[M+Na-2H]-	602.08191	227.8
[M]+	581.10669	232.1
[M]-	581.10779	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.11452

224.6

[M+Na]+

604.09646

231.6

[M-H]-

580.09996

227.4

[M+NH4]+

599.14106

226.9

[M+K]+

620.07040

224.8

[M+H-H2O]+

564.10450

218.7

[M+HCOO]-

626.10544

223.9

[M+CH3COO]-

640.12109

248.7

[M+Na-2H]-

602.08191

227.8

[M]+

581.10669

232.1

[M]-

581.10779

232.1

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

Chembl402906

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe