PubChemLite - Chembl478019 (C21H28N6O7S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)C(=C(C(=N1)N2CCOCC2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C

InChI

InChI=1S/C21H28N6O7S2/c1-13(2)6-7-27-21(29)17(18(28)20(23-27)26-8-10-34-11-9-26)19-22-15-5-4-14(24-35(3,30)31)12-16(15)36(32,33)25-19/h4-5,12-13,24,28H,6-11H2,1-3H3,(H,22,25)

InChIKey

CSQSOLBGPHWFDY-UHFFFAOYSA-N

Compound name

N-[3-[5-hydroxy-2-(3-methylbutyl)-6-morpholin-4-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]+	541.15338	218.4
[M+Na]+	563.13532	224.6
[M-H]-	539.13882	219.3
[M+NH4]+	558.17992	217.0
[M+K]+	579.10926	218.9
[M+H-H2O]+	523.14336	209.8
[M+HCOO]-	585.14430	216.2
[M+CH3COO]-	599.15995	242.6
[M+Na-2H]-	561.12077	221.8
[M]+	540.14555	220.6
[M]-	540.14665	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.15338

218.4

[M+Na]+

563.13532

224.6

[M-H]-

539.13882

219.3

[M+NH4]+

558.17992

217.0

[M+K]+

579.10926

218.9

[M+H-H2O]+

523.14336

209.8

[M+HCOO]-

585.14430

216.2

[M+CH3COO]-

599.15995

242.6

[M+Na-2H]-

561.12077

221.8

[M]+

540.14555

220.6

[M]-

540.14665

220.6

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

Chembl478019

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe