PubChemLite - Chembl411288 (C22H26N6O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)C(=C(C(=N1)C2=CN(C=C2)C)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C

InChI

InChI=1S/C22H26N6O6S2/c1-13(2)7-10-28-22(30)18(20(29)19(24-28)14-8-9-27(3)12-14)21-23-16-6-5-15(25-35(4,31)32)11-17(16)36(33,34)26-21/h5-6,8-9,11-13,25,29H,7,10H2,1-4H3,(H,23,26)

InChIKey

MFEHXZZCMOPHIJ-UHFFFAOYSA-N

Compound name

N-[3-[5-hydroxy-2-(3-methylbutyl)-6-(1-methylpyrrol-3-yl)-3-oxopyridazin-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]+	535.14278	220.4
[M+Na]+	557.12472	230.0
[M-H]-	533.12822	223.0
[M+NH4]+	552.16932	223.2
[M+K]+	573.09866	222.4
[M+H-H2O]+	517.13276	213.6
[M+HCOO]-	579.13370	223.3
[M+CH3COO]-	593.14935	241.9
[M+Na-2H]-	555.11017	221.6
[M]+	534.13495	226.6
[M]-	534.13605	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.14278

220.4

[M+Na]+

557.12472

230.0

[M-H]-

533.12822

223.0

[M+NH4]+

552.16932

223.2

[M+K]+

573.09866

222.4

[M+H-H2O]+

517.13276

213.6

[M+HCOO]-

579.13370

223.3

[M+CH3COO]-

593.14935

241.9

[M+Na-2H]-

555.11017

221.6

[M]+

534.13495

226.6

[M]-

534.13605

226.6

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

Chembl411288

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe