PubChemLite - Chembl476376 (C22H23N5O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4CCCC4N(C3=O)CC5=CC=CC=N5)O

InChI

InChI=1S/C22H23N5O6S2/c1-34(30,31)25-13-8-9-16-18(11-13)35(32,33)26-21(24-16)19-20(28)15-6-4-7-17(15)27(22(19)29)12-14-5-2-3-10-23-14/h2-3,5,8-11,15,17,25,28H,4,6-7,12H2,1H3,(H,24,26)

InChIKey

OKOLONVZWFKRPH-UHFFFAOYSA-N

Compound name

N-[3-[4-hydroxy-2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-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]+	518.11623	214.3
[M+Na]+	540.09817	222.2
[M-H]-	516.10167	217.1
[M+NH4]+	535.14277	219.5
[M+K]+	556.07211	215.0
[M+H-H2O]+	500.10621	207.4
[M+HCOO]-	562.10715	215.3
[M+CH3COO]-	576.12280	219.5
[M+Na-2H]-	538.08362	218.1
[M]+	517.10840	215.8
[M]-	517.10950	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.11623

214.3

[M+Na]+

540.09817

222.2

[M-H]-

516.10167

217.1

[M+NH4]+

535.14277

219.5

[M+K]+

556.07211

215.0

[M+H-H2O]+

500.10621

207.4

[M+HCOO]-

562.10715

215.3

[M+CH3COO]-

576.12280

219.5

[M+Na-2H]-

538.08362

218.1

[M]+

517.10840

215.8

[M]-

517.10950

215.8

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

Chembl476376

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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