PubChemLite - Chembl256949 (C22H26N6O6S3)

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)CCN

InChI

InChI=1S/C22H26N6O6S3/c1-13(2)7-9-28-22(30)18(20(29)19(25-28)16-4-3-10-35-16)21-24-15-6-5-14(26-36(31,32)11-8-23)12-17(15)37(33,34)27-21/h3-6,10,12-13,26,29H,7-9,11,23H2,1-2H3,(H,24,27)

InChIKey

PLFXFJUFSRWQKF-UHFFFAOYSA-N

Compound name

2-amino-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]ethanesulfonamide

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]+	567.11488	219.9
[M+Na]+	589.09682	227.0
[M-H]-	565.10032	220.9
[M+NH4]+	584.14142	221.9
[M+K]+	605.07076	217.8
[M+H-H2O]+	549.10486	214.3
[M+HCOO]-	611.10580	219.3
[M+CH3COO]-	625.12145	246.2
[M+Na-2H]-	587.08227	224.1
[M]+	566.10705	223.3
[M]-	566.10815	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.11488

219.9

[M+Na]+

589.09682

227.0

[M-H]-

565.10032

220.9

[M+NH4]+

584.14142

221.9

[M+K]+

605.07076

217.8

[M+H-H2O]+

549.10486

214.3

[M+HCOO]-

611.10580

219.3

[M+CH3COO]-

625.12145

246.2

[M+Na-2H]-

587.08227

224.1

[M]+

566.10705

223.3

[M]-

566.10815

223.3

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

Chembl256949

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe