PubChemLite - Chembl478900 (C22H22N4O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4CCCC4N(C3=O)C5=CC=CC=C5)O

InChI

InChI=1S/C22H22N4O6S2/c1-33(29,30)24-13-10-11-16-18(12-13)34(31,32)25-21(23-16)19-20(27)15-8-5-9-17(15)26(22(19)28)14-6-3-2-4-7-14/h2-4,6-7,10-12,15,17,24,27H,5,8-9H2,1H3,(H,23,25)

InChIKey

DDVXYVQWMCTNTO-UHFFFAOYSA-N

Compound name

N-[3-(4-hydroxy-2-oxo-1-phenyl-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]+	503.10536	211.0
[M+Na]+	525.08730	218.9
[M-H]-	501.09080	215.0
[M+NH4]+	520.13190	218.1
[M+K]+	541.06124	212.0
[M+H-H2O]+	485.09534	204.4
[M+HCOO]-	547.09628	213.1
[M+CH3COO]-	561.11193	216.9
[M+Na-2H]-	523.07275	214.8
[M]+	502.09753	212.2
[M]-	502.09863	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.10536

211.0

[M+Na]+

525.08730

218.9

[M-H]-

501.09080

215.0

[M+NH4]+

520.13190

218.1

[M+K]+

541.06124

212.0

[M+H-H2O]+

485.09534

204.4

[M+HCOO]-

547.09628

213.1

[M+CH3COO]-

561.11193

216.9

[M+Na-2H]-

523.07275

214.8

[M]+

502.09753

212.2

[M]-

502.09863

212.2

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

Chembl478900

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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