PubChemLite - [(2r,3r,4r,5r)-3,4-diacetoxy-5-(5-methylsulfanyl-1,1,3-trioxo-4h-1,2,4,6-thiatriazin-2-yl)tetrahydrofuran-2-yl]methyl acetate (C14H19N3O10S2)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=O)NC(=NS2(=O)=O)SC)OC(=O)C)OC(=O)C

InChI

InChI=1S/C14H19N3O10S2/c1-6(18)24-5-9-10(25-7(2)19)11(26-8(3)20)12(27-9)17-14(21)15-13(28-4)16-29(17,22)23/h9-12H,5H2,1-4H3,(H,15,16,21)/t9-,10-,11-,12-/m1/s1

InChIKey

HLKOSILRVXTMTL-DDHJBXDOSA-N

Compound name

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methylsulfanyl-1,1,3-trioxo-4H-1,2,4,6-thiatriazin-2-yl)oxolan-2-yl]methyl acetate

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]+	454.05846	189.3
[M+Na]+	476.04040	195.1
[M-H]-	452.04390	190.9
[M+NH4]+	471.08500	196.2
[M+K]+	492.01434	194.6
[M+H-H2O]+	436.04844	184.8
[M+HCOO]-	498.04938	192.3
[M+CH3COO]-	512.06503	222.1
[M+Na-2H]-	474.02585	186.1
[M]+	453.05063	197.8
[M]-	453.05173	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.05846

189.3

[M+Na]+

476.04040

195.1

[M-H]-

452.04390

190.9

[M+NH4]+

471.08500

196.2

[M+K]+

492.01434

194.6

[M+H-H2O]+

436.04844

184.8

[M+HCOO]-

498.04938

192.3

[M+CH3COO]-

512.06503

222.1

[M+Na-2H]-

474.02585

186.1

[M]+

453.05063

197.8

[M]-

453.05173

197.8

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

[(2r,3r,4r,5r)-3,4-diacetoxy-5-(5-methylsulfanyl-1,1,3-trioxo-4h-1,2,4,6-thiatriazin-2-yl)tetrahydrofuran-2-yl]methyl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe