PubChemLite - Schembl4490070 (C18H22N4O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4CCCCCC4NC3=O)O

InChI

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

InChIKey

KGJBEWIYWDDBEQ-UHFFFAOYSA-N

Compound name

N-[3-(4-hydroxy-2-oxo-1,4a,5,6,7,8,9,9a-octahydrocyclohepta[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	203.9
[M+Na]+	477.08730	207.9
[M-H]-	453.09080	203.5
[M+NH4]+	472.13190	209.5
[M+K]+	493.06124	206.5
[M+H-H2O]+	437.09534	196.3
[M+HCOO]-	499.09628	202.1
[M+CH3COO]-	513.11193	207.8
[M+Na-2H]-	475.07275	207.4
[M]+	454.09753	198.3
[M]-	454.09863	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.10536

203.9

[M+Na]+

477.08730

207.9

[M-H]-

453.09080

203.5

[M+NH4]+

472.13190

209.5

[M+K]+

493.06124

206.5

[M+H-H2O]+

437.09534

196.3

[M+HCOO]-

499.09628

202.1

[M+CH3COO]-

513.11193

207.8

[M+Na-2H]-

475.07275

207.4

[M]+

454.09753

198.3

[M]-

454.09863

198.3

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

Schembl4490070

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe