PubChemLite - Chembl411407 (C23H27N5O6S3)

Structural Information

Molecular Formula

SMILES

CCC(C)(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

InChI

InChI=1S/C23H27N5O6S3/c1-5-23(2,3)10-11-28-22(30)18(20(29)19(25-28)16-7-6-12-35-16)21-24-15-9-8-14(26-36(4,31)32)13-17(15)37(33,34)27-21/h6-9,12-13,26,29H,5,10-11H2,1-4H3,(H,24,27)

InChIKey

BJJRKIKPFDBGGQ-UHFFFAOYSA-N

Compound name

N-[3-[2-(3,3-dimethylpentyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide

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	226.6
[M+Na]+	588.10159	234.7
[M-H]-	564.10509	228.3
[M+NH4]+	583.14619	229.3
[M+K]+	604.07553	225.8
[M+H-H2O]+	548.10963	221.0
[M+HCOO]-	610.11057	225.0
[M+CH3COO]-	624.12622	243.5
[M+Na-2H]-	586.08704	231.5
[M]+	565.11182	231.5
[M]-	565.11292	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.11965

226.6

[M+Na]+

588.10159

234.7

[M-H]-

564.10509

228.3

[M+NH4]+

583.14619

229.3

[M+K]+

604.07553

225.8

[M+H-H2O]+

548.10963

221.0

[M+HCOO]-

610.11057

225.0

[M+CH3COO]-

624.12622

243.5

[M+Na-2H]-

586.08704

231.5

[M]+

565.11182

231.5

[M]-

565.11292

231.5

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

Chembl411407

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe