PubChemLite - Chembl257409 (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)NS(=O)(=O)C5CC5

InChI

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

InChIKey

CBEWRSHSZDEJDP-UHFFFAOYSA-N

Compound name

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

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	217.4
[M+Na]+	586.08592	225.9
[M-H]-	562.08942	221.4
[M+NH4]+	581.13052	215.9
[M+K]+	602.05986	216.2
[M+H-H2O]+	546.09396	213.1
[M+HCOO]-	608.09490	217.2
[M+CH3COO]-	622.11055	221.6
[M+Na-2H]-	584.07137	220.3
[M]+	563.09615	223.5
[M]-	563.09725	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.10398

217.4

[M+Na]+

586.08592

225.9

[M-H]-

562.08942

221.4

[M+NH4]+

581.13052

215.9

[M+K]+

602.05986

216.2

[M+H-H2O]+

546.09396

213.1

[M+HCOO]-

608.09490

217.2

[M+CH3COO]-

622.11055

221.6

[M+Na-2H]-

584.07137

220.3

[M]+

563.09615

223.5

[M]-

563.09725

223.5

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

Chembl257409

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe