PubChemLite - Chembl258236 (C23H25N5O6S3)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C(=NN(C3=O)CCC4CCCC4)C5=CC=CS5)O

InChI

InChI=1S/C23H25N5O6S3/c1-36(31,32)26-15-8-9-16-18(13-15)37(33,34)27-22(24-16)19-21(29)20(17-7-4-12-35-17)25-28(23(19)30)11-10-14-5-2-3-6-14/h4,7-9,12-14,26,29H,2-3,5-6,10-11H2,1H3,(H,24,27)

InChIKey

SKNCMHOHHWQNIP-UHFFFAOYSA-N

Compound name

N-[3-[2-(2-cyclopentylethyl)-5-hydroxy-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]+	564.10398	222.5
[M+Na]+	586.08592	231.2
[M-H]-	562.08942	227.9
[M+NH4]+	581.13052	227.3
[M+K]+	602.05986	223.0
[M+H-H2O]+	546.09396	218.3
[M+HCOO]-	608.09490	222.9
[M+CH3COO]-	622.11055	227.7
[M+Na-2H]-	584.07137	224.2
[M]+	563.09615	225.4
[M]-	563.09725	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.10398

222.5

[M+Na]+

586.08592

231.2

[M-H]-

562.08942

227.9

[M+NH4]+

581.13052

227.3

[M+K]+

602.05986

223.0

[M+H-H2O]+

546.09396

218.3

[M+HCOO]-

608.09490

222.9

[M+CH3COO]-

622.11055

227.7

[M+Na-2H]-

584.07137

224.2

[M]+

563.09615

225.4

[M]-

563.09725

225.4

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

Chembl258236

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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