PubChemLite - Chembl252397 (C23H25N5O6S2)

Structural Information

Molecular Formula

SMILES

CCC(C)CCN1C(=O)C(=C(C(=N1)C2=CC=CS2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)OCC(=O)N

InChI

InChI=1S/C23H25N5O6S2/c1-3-13(2)8-9-28-23(31)19(21(30)20(26-28)16-5-4-10-35-16)22-25-15-7-6-14(34-12-18(24)29)11-17(15)36(32,33)27-22/h4-7,10-11,13,30H,3,8-9,12H2,1-2H3,(H2,24,29)(H,25,27)

InChIKey

BWXVWSIVWWPGKL-UHFFFAOYSA-N

Compound name

2-[[3-[5-hydroxy-2-(3-methylpentyl)-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]+	532.13191	215.9
[M+Na]+	554.11385	223.7
[M-H]-	530.11735	218.6
[M+NH4]+	549.15845	219.6
[M+K]+	570.08779	216.5
[M+H-H2O]+	514.12189	208.6
[M+HCOO]-	576.12283	219.7
[M+CH3COO]-	590.13848	241.1
[M+Na-2H]-	552.09930	214.8
[M]+	531.12408	221.7
[M]-	531.12518	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.13191

215.9

[M+Na]+

554.11385

223.7

[M-H]-

530.11735

218.6

[M+NH4]+

549.15845

219.6

[M+K]+

570.08779

216.5

[M+H-H2O]+

514.12189

208.6

[M+HCOO]-

576.12283

219.7

[M+CH3COO]-

590.13848

241.1

[M+Na-2H]-

552.09930

214.8

[M]+

531.12408

221.7

[M]-

531.12518

221.7

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

Chembl252397

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe