PubChemLite - Chembl253217 (C23H23N5O6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(S1)C2=NN(C(=O)C(=C2O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)OCC(=O)N)CC5CCC5

InChI

InChI=1S/C23H23N5O6S2/c1-12-5-8-16(35-12)20-21(30)19(23(31)28(26-20)10-13-3-2-4-13)22-25-15-7-6-14(34-11-18(24)29)9-17(15)36(32,33)27-22/h5-9,13,30H,2-4,10-11H2,1H3,(H2,24,29)(H,25,27)

InChIKey

ZXOWLPBAZYGDRS-UHFFFAOYSA-N

Compound name

2-[[3-[2-(cyclobutylmethyl)-5-hydroxy-6-(5-methylthiophen-2-yl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide

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]+	530.11623	216.1
[M+Na]+	552.09817	220.8
[M-H]-	528.10167	220.1
[M+NH4]+	547.14277	212.9
[M+K]+	568.07211	217.3
[M+H-H2O]+	512.10621	201.2
[M+HCOO]-	574.10715	218.3
[M+CH3COO]-	588.12280	220.2
[M+Na-2H]-	550.08362	213.1
[M]+	529.10840	227.3
[M]-	529.10950	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.11623

216.1

[M+Na]+

552.09817

220.8

[M-H]-

528.10167

220.1

[M+NH4]+

547.14277

212.9

[M+K]+

568.07211

217.3

[M+H-H2O]+

512.10621

201.2

[M+HCOO]-

574.10715

218.3

[M+CH3COO]-

588.12280

220.2

[M+Na-2H]-

550.08362

213.1

[M]+

529.10840

227.3

[M]-

529.10950

227.3

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

Chembl253217

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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