PubChemLite - Chembl262327 (C23H25N5O6S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H25N5O6S2/c1-14(2)11-12-28-23(30)19(21(29)20(25-28)15-7-5-4-6-8-15)22-24-17-10-9-16(26-35(3,31)32)13-18(17)36(33,34)27-22/h4-10,13-14,26,29H,11-12H2,1-3H3,(H,24,27)

InChIKey

IONQWEVUSNASRV-UHFFFAOYSA-N

Compound name

N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-phenylpyridazin-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]+	532.13191	218.9
[M+Na]+	554.11385	227.0
[M-H]-	530.11735	221.2
[M+NH4]+	549.15845	220.6
[M+K]+	570.08779	219.0
[M+H-H2O]+	514.12189	209.9
[M+HCOO]-	576.12283	221.5
[M+CH3COO]-	590.13848	241.2
[M+Na-2H]-	552.09930	223.2
[M]+	531.12408	223.2
[M]-	531.12518	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.13191

218.9

[M+Na]+

554.11385

227.0

[M-H]-

530.11735

221.2

[M+NH4]+

549.15845

220.6

[M+K]+

570.08779

219.0

[M+H-H2O]+

514.12189

209.9

[M+HCOO]-

576.12283

221.5

[M+CH3COO]-

590.13848

241.2

[M+Na-2H]-

552.09930

223.2

[M]+

531.12408

223.2

[M]-

531.12518

223.2

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

Chembl262327

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe