PubChemLite - Chembl403642 (C23H27N5O6S3)

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)NS(=O)(=O)C(C)C

InChI

InChI=1S/C23H27N5O6S3/c1-13(2)9-10-28-23(30)19(21(29)20(25-28)17-6-5-11-35-17)22-24-16-8-7-15(26-36(31,32)14(3)4)12-18(16)37(33,34)27-22/h5-8,11-14,26,29H,9-10H2,1-4H3,(H,24,27)

InChIKey

MVJQXDVPLRIIRC-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]propane-2-sulfonamide

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]+	566.11965	221.2
[M+Na]+	588.10159	228.4
[M-H]-	564.10509	222.8
[M+NH4]+	583.14619	223.7
[M+K]+	604.07553	220.2
[M+H-H2O]+	548.10963	215.8
[M+HCOO]-	610.11057	219.0
[M+CH3COO]-	624.12622	244.8
[M+Na-2H]-	586.08704	223.7
[M]+	565.11182	226.0
[M]-	565.11292	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.11965

221.2

[M+Na]+

588.10159

228.4

[M-H]-

564.10509

222.8

[M+NH4]+

583.14619

223.7

[M+K]+

604.07553

220.2

[M+H-H2O]+

548.10963

215.8

[M+HCOO]-

610.11057

219.0

[M+CH3COO]-

624.12622

244.8

[M+Na-2H]-

586.08704

223.7

[M]+

565.11182

226.0

[M]-

565.11292

226.0

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

Chembl403642

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe