PubChemLite - 7-(1,1-dioxo-1h-benzo[d]isothiazol-3-yloxymethyl)-2-(oxalyl-amino)-4,7-dihydro-5h-thieno[2,3-c]pyran-3-carboxylic acid (C18H14N2O9S2)

Structural Information

Molecular Formula

SMILES

C1CO[C@H](C2=C1C(=C(S2)NC(=O)C(=O)O)C(=O)O)COC3=NS(=O)(=O)C4=CC=CC=C43

InChI

InChI=1S/C18H14N2O9S2/c21-14(18(24)25)19-16-12(17(22)23)9-5-6-28-10(13(9)30-16)7-29-15-8-3-1-2-4-11(8)31(26,27)20-15/h1-4,10H,5-7H2,(H,19,21)(H,22,23)(H,24,25)/t10-/m0/s1

InChIKey

MDYIGSPVMWSFEZ-JTQLQIEISA-N

Compound name

(7S)-7-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxymethyl]-2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

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]+	467.02135	197.1
[M+Na]+	489.00329	203.8
[M-H]-	465.00679	202.2
[M+NH4]+	484.04789	208.7
[M+K]+	504.97723	202.4
[M+H-H2O]+	449.01133	194.5
[M+HCOO]-	511.01227	203.6
[M+CH3COO]-	525.02792	224.4
[M+Na-2H]-	486.98874	199.1
[M]+	466.01352	205.0
[M]-	466.01462	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.02135

197.1

[M+Na]+

489.00329

203.8

[M-H]-

465.00679

202.2

[M+NH4]+

484.04789

208.7

[M+K]+

504.97723

202.4

[M+H-H2O]+

449.01133

194.5

[M+HCOO]-

511.01227

203.6

[M+CH3COO]-

525.02792

224.4

[M+Na-2H]-

486.98874

199.1

[M]+

466.01352

205.0

[M]-

466.01462

205.0

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

7-(1,1-dioxo-1h-benzo[d]isothiazol-3-yloxymethyl)-2-(oxalyl-amino)-4,7-dihydro-5h-thieno[2,3-c]pyran-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe