PubChemLite - Chembl404720 (C22H25N5O6S3)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)C(=C(C(=N1)C2=CC=CS2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)S(=O)(=O)N(C)C

InChI

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

InChIKey

MPBFILOXUKLJLC-UHFFFAOYSA-N

Compound name

3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-N,N-dimethyl-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

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	219.1
[M+Na]+	574.08592	227.3
[M-H]-	550.08942	222.3
[M+NH4]+	569.13052	222.9
[M+K]+	590.05986	219.8
[M+H-H2O]+	534.09396	213.5
[M+HCOO]-	596.09490	218.6
[M+CH3COO]-	610.11055	243.9
[M+Na-2H]-	572.07137	221.9
[M]+	551.09615	225.2
[M]-	551.09725	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.10398

219.1

[M+Na]+

574.08592

227.3

[M-H]-

550.08942

222.3

[M+NH4]+

569.13052

222.9

[M+K]+

590.05986

219.8

[M+H-H2O]+

534.09396

213.5

[M+HCOO]-

596.09490

218.6

[M+CH3COO]-

610.11055

243.9

[M+Na-2H]-

572.07137

221.9

[M]+

551.09615

225.2

[M]-

551.09725

225.2

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

Chembl404720

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe