PubChemLite - Chembl475983 (C18H22N4O6S2)

Structural Information

Molecular Formula

SMILES

CCN1C2CCCC2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O

InChI

InChI=1S/C18H22N4O6S2/c1-3-22-13-6-4-5-11(13)16(23)15(18(22)24)17-19-12-8-7-10(20-29(2,25)26)9-14(12)30(27,28)21-17/h7-9,11,13,20,23H,3-6H2,1-2H3,(H,19,21)

InChIKey

RTMXJAWQJQDFPV-UHFFFAOYSA-N

Compound name

N-[3-(1-ethyl-4-hydroxy-2-oxo-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]+	455.10536	199.3
[M+Na]+	477.08730	207.5
[M-H]-	453.09080	200.2
[M+NH4]+	472.13190	208.8
[M+K]+	493.06124	201.2
[M+H-H2O]+	437.09534	194.2
[M+HCOO]-	499.09628	201.1
[M+CH3COO]-	513.11193	225.8
[M+Na-2H]-	475.07275	202.4
[M]+	454.09753	201.6
[M]-	454.09863	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.10536

199.3

[M+Na]+

477.08730

207.5

[M-H]-

453.09080

200.2

[M+NH4]+

472.13190

208.8

[M+K]+

493.06124

201.2

[M+H-H2O]+

437.09534

194.2

[M+HCOO]-

499.09628

201.1

[M+CH3COO]-

513.11193

225.8

[M+Na-2H]-

475.07275

202.4

[M]+

454.09753

201.6

[M]-

454.09863

201.6

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

Chembl475983

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe