PubChemLite - Chembl477171 (C22H30N6O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)C(=C(C(=N1)N2CCCCC2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C

InChI

InChI=1S/C22H30N6O6S2/c1-14(2)9-12-28-22(30)18(19(29)21(24-28)27-10-5-4-6-11-27)20-23-16-8-7-15(25-35(3,31)32)13-17(16)36(33,34)26-20/h7-8,13-14,25,29H,4-6,9-12H2,1-3H3,(H,23,26)

InChIKey

JNXKOQZOOSLQJC-UHFFFAOYSA-N

Compound name

N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-piperidin-1-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]+	539.17408	218.9
[M+Na]+	561.15602	224.7
[M-H]-	537.15952	218.8
[M+NH4]+	556.20062	218.8
[M+K]+	577.12996	217.2
[M+H-H2O]+	521.16406	210.4
[M+HCOO]-	583.16500	216.7
[M+CH3COO]-	597.18065	242.4
[M+Na-2H]-	559.14147	221.5
[M]+	538.16625	219.7
[M]-	538.16735	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.17408

218.9

[M+Na]+

561.15602

224.7

[M-H]-

537.15952

218.8

[M+NH4]+

556.20062

218.8

[M+K]+

577.12996

217.2

[M+H-H2O]+

521.16406

210.4

[M+HCOO]-

583.16500

216.7

[M+CH3COO]-

597.18065

242.4

[M+Na-2H]-

559.14147

221.5

[M]+

538.16625

219.7

[M]-

538.16735

219.7

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

Chembl477171

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe