PubChemLite - Chembl252597 (C24H25N5O6S2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)CN2C(=O)C(=C(C(=N2)C3=CC=CS3)O)C4=NS(=O)(=O)C5=C(N4)C=CC(=C5)OCC(=O)N

InChI

InChI=1S/C24H25N5O6S2/c25-19(30)13-35-15-8-9-16-18(11-15)37(33,34)28-23(26-16)20-22(31)21(17-7-4-10-36-17)27-29(24(20)32)12-14-5-2-1-3-6-14/h4,7-11,14,31H,1-3,5-6,12-13H2,(H2,25,30)(H,26,28)

InChIKey

LVQQCLMPJSUOEH-UHFFFAOYSA-N

Compound name

2-[[3-[2-(cyclohexylmethyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide

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]+	544.13191	217.2
[M+Na]+	566.11385	223.6
[M-H]-	542.11735	221.8
[M+NH4]+	561.15845	219.8
[M+K]+	582.08779	216.1
[M+H-H2O]+	526.12189	208.9
[M+HCOO]-	588.12283	219.1
[M+CH3COO]-	602.13848	221.8
[M+Na-2H]-	564.09930	216.4
[M]+	543.12408	217.6
[M]-	543.12518	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.13191

217.2

[M+Na]+

566.11385

223.6

[M-H]-

542.11735

221.8

[M+NH4]+

561.15845

219.8

[M+K]+

582.08779

216.1

[M+H-H2O]+

526.12189

208.9

[M+HCOO]-

588.12283

219.1

[M+CH3COO]-

602.13848

221.8

[M+Na-2H]-

564.09930

216.4

[M]+

543.12408

217.6

[M]-

543.12518

217.6

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

Chembl252597

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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