PubChemLite - Chembl401769 (C23H25N5O6S3)

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)N5CCCS5(=O)=O

InChI

InChI=1S/C23H25N5O6S3/c1-14(2)8-10-27-23(30)19(21(29)20(25-27)17-5-3-11-35-17)22-24-16-7-6-15(13-18(16)37(33,34)26-22)28-9-4-12-36(28,31)32/h3,5-7,11,13-14,29H,4,8-10,12H2,1-2H3,(H,24,26)

InChIKey

QIJJBUOXNZDPGW-UHFFFAOYSA-N

Compound name

4-[7-(1,1-dioxo-1,2-thiazolidin-2-yl)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl]-5-hydroxy-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-3-one

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]+	564.10398	217.2
[M+Na]+	586.08592	227.8
[M-H]-	562.08942	222.0
[M+NH4]+	581.13052	223.2
[M+K]+	602.05986	220.1
[M+H-H2O]+	546.09396	213.5
[M+HCOO]-	608.09490	216.1
[M+CH3COO]-	622.11055	223.1
[M+Na-2H]-	584.07137	216.5
[M]+	563.09615	222.3
[M]-	563.09725	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.10398

217.2

[M+Na]+

586.08592

227.8

[M-H]-

562.08942

222.0

[M+NH4]+

581.13052

223.2

[M+K]+

602.05986

220.1

[M+H-H2O]+

546.09396

213.5

[M+HCOO]-

608.09490

216.1

[M+CH3COO]-

622.11055

223.1

[M+Na-2H]-

584.07137

216.5

[M]+

563.09615

222.3

[M]-

563.09725

222.3

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

Chembl401769

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe