PubChemLite - Chembl259349 (C21H27N5O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)C(=C(C(=N1)C2CCC2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C

InChI

InChI=1S/C21H27N5O6S2/c1-12(2)9-10-26-21(28)17(19(27)18(23-26)13-5-4-6-13)20-22-15-8-7-14(24-33(3,29)30)11-16(15)34(31,32)25-20/h7-8,11-13,24,27H,4-6,9-10H2,1-3H3,(H,22,25)

InChIKey

DTAOUGCYLLFZIQ-UHFFFAOYSA-N

Compound name

N-[3-[6-cyclobutyl-5-hydroxy-2-(3-methylbutyl)-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]+	510.14758	214.9
[M+Na]+	532.12952	218.3
[M-H]-	508.13302	215.1
[M+NH4]+	527.17412	210.7
[M+K]+	548.10346	215.1
[M+H-H2O]+	492.13756	199.4
[M+HCOO]-	554.13850	214.3
[M+CH3COO]-	568.15415	239.2
[M+Na-2H]-	530.11497	215.5
[M]+	509.13975	225.6
[M]-	509.14085	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.14758

214.9

[M+Na]+

532.12952

218.3

[M-H]-

508.13302

215.1

[M+NH4]+

527.17412

210.7

[M+K]+

548.10346

215.1

[M+H-H2O]+

492.13756

199.4

[M+HCOO]-

554.13850

214.3

[M+CH3COO]-

568.15415

239.2

[M+Na-2H]-

530.11497

215.5

[M]+

509.13975

225.6

[M]-

509.14085

225.6

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

Chembl259349

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe