PubChemLite - [(2r,3r,4s,5r,6r)-3,4,5-triacetoxy-6-(5-methylsulfanyl-1,1,3-trioxo-4h-1,2,4,6-thiatriazin-2-yl)tetrahydropyran-2-yl]methyl acetate (C17H23N3O12S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H23N3O12S2/c1-7(21)28-6-11-12(29-8(2)22)13(30-9(3)23)14(31-10(4)24)15(32-11)20-17(25)18-16(33-5)19-34(20,26)27/h11-15H,6H2,1-5H3,(H,18,19,25)/t11-,12-,13+,14-,15-/m1/s1

InChIKey

ATYKISCYEAURKJ-UXXRCYHCSA-N

Compound name

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-methylsulfanyl-1,1,3-trioxo-4H-1,2,4,6-thiatriazin-2-yl)oxan-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]+	526.07958	200.4
[M+Na]+	548.06152	203.4
[M-H]-	524.06502	200.7
[M+NH4]+	543.10612	202.0
[M+K]+	564.03546	204.0
[M+H-H2O]+	508.06956	194.5
[M+HCOO]-	570.07050	199.7
[M+CH3COO]-	584.08615	237.5
[M+Na-2H]-	546.04697	198.0
[M]+	525.07175	209.5
[M]-	525.07285	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.07958

200.4

[M+Na]+

548.06152

203.4

[M-H]-

524.06502

200.7

[M+NH4]+

543.10612

202.0

[M+K]+

564.03546

204.0

[M+H-H2O]+

508.06956

194.5

[M+HCOO]-

570.07050

199.7

[M+CH3COO]-

584.08615

237.5

[M+Na-2H]-

546.04697

198.0

[M]+

525.07175

209.5

[M]-

525.07285

209.5

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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