PubChemLite - Chembl399451 (C23H25N5O6S2)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)CN1C(=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/c1-4-23(2,3)12-28-22(31)18(20(30)19(26-28)15-6-5-9-35-15)21-25-14-8-7-13(34-11-17(24)29)10-16(14)36(32,33)27-21/h5-10,30H,4,11-12H2,1-3H3,(H2,24,29)(H,25,27)

InChIKey

CKWYKIMITHNOQG-UHFFFAOYSA-N

Compound name

2-[[3-[2-(2,2-dimethylbutyl)-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]+	532.13191	219.6
[M+Na]+	554.11385	227.9
[M-H]-	530.11735	222.4
[M+NH4]+	549.15845	223.4
[M+K]+	570.08779	220.8
[M+H-H2O]+	514.12189	212.7
[M+HCOO]-	576.12283	222.8
[M+CH3COO]-	590.13848	240.7
[M+Na-2H]-	552.09930	220.5
[M]+	531.12408	225.3
[M]-	531.12518	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.13191

219.6

[M+Na]+

554.11385

227.9

[M-H]-

530.11735

222.4

[M+NH4]+

549.15845

223.4

[M+K]+

570.08779

220.8

[M+H-H2O]+

514.12189

212.7

[M+HCOO]-

576.12283

222.8

[M+CH3COO]-

590.13848

240.7

[M+Na-2H]-

552.09930

220.5

[M]+

531.12408

225.3

[M]-

531.12518

225.3

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

Chembl399451

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe