PubChemLite - Chembl255441 (C22H25N5O6S3)

Structural Information

Molecular Formula

SMILES

CC(C)CC(C)N1C(=O)C(=C(C(=N1)C2=CC=CS2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C

InChI

InChI=1S/C22H25N5O6S3/c1-12(2)10-13(3)27-22(29)18(20(28)19(24-27)16-6-5-9-34-16)21-23-15-8-7-14(25-35(4,30)31)11-17(15)36(32,33)26-21/h5-9,11-13,25,28H,10H2,1-4H3,(H,23,26)

InChIKey

BOQPAOMLJGMGLC-UHFFFAOYSA-N

Compound name

N-[3-[5-hydroxy-2-(4-methylpentan-2-yl)-3-oxo-6-thiophen-2-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]+	552.10398	217.9
[M+Na]+	574.08592	225.6
[M-H]-	550.08942	219.8
[M+NH4]+	569.13052	221.0
[M+K]+	590.05986	217.5
[M+H-H2O]+	534.09396	212.7
[M+HCOO]-	596.09490	216.0
[M+CH3COO]-	610.11055	242.2
[M+Na-2H]-	572.07137	220.7
[M]+	551.09615	222.4
[M]-	551.09725	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.10398

217.9

[M+Na]+

574.08592

225.6

[M-H]-

550.08942

219.8

[M+NH4]+

569.13052

221.0

[M+K]+

590.05986

217.5

[M+H-H2O]+

534.09396

212.7

[M+HCOO]-

596.09490

216.0

[M+CH3COO]-

610.11055

242.2

[M+Na-2H]-

572.07137

220.7

[M]+

551.09615

222.4

[M]-

551.09725

222.4

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

Chembl255441

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe