PubChemLite - Chembl401770 (C24H29N5O6S3)

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(C(C)C)S(=O)(=O)C

InChI

InChI=1S/C24H29N5O6S3/c1-14(2)10-11-28-24(31)20(22(30)21(26-28)18-7-6-12-36-18)23-25-17-9-8-16(13-19(17)38(34,35)27-23)29(15(3)4)37(5,32)33/h6-9,12-15,30H,10-11H2,1-5H3,(H,25,27)

InChIKey

ICEDODFRTRRTIQ-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-propan-2-ylmethanesulfonamide

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]+	580.13528	224.3
[M+Na]+	602.11722	231.0
[M-H]-	578.12072	227.1
[M+NH4]+	597.16182	226.8
[M+K]+	618.09116	224.1
[M+H-H2O]+	562.12526	218.7
[M+HCOO]-	624.12620	222.2
[M+CH3COO]-	638.14185	250.0
[M+Na-2H]-	600.10267	226.1
[M]+	579.12745	230.6
[M]-	579.12855	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.13528

224.3

[M+Na]+

602.11722

231.0

[M-H]-

578.12072

227.1

[M+NH4]+

597.16182

226.8

[M+K]+

618.09116

224.1

[M+H-H2O]+

562.12526

218.7

[M+HCOO]-

624.12620

222.2

[M+CH3COO]-

638.14185

250.0

[M+Na-2H]-

600.10267

226.1

[M]+

579.12745

230.6

[M]-

579.12855

230.6

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

Chembl401770

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe