CID 16079883

[(2r,3r,4s,5r,6r)-3,4,5-triacetoxy-6-[3-(3-pyridyl)-5-thioxo-4h-1,2,4-triazol-1-yl]tetrahydropyran-2-yl]methyl acetate

Structural Information

Molecular Formula
C21H24N4O9S
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N2C(=S)N=C(N2)C3=CN=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C21H24N4O9S/c1-10(26)30-9-15-16(31-11(2)27)17(32-12(3)28)18(33-13(4)29)20(34-15)25-21(35)23-19(24-25)14-6-5-7-22-8-14/h5-8,15-18,20H,9H2,1-4H3,(H,23,24,35)/t15-,16-,17+,18-,20-/m1/s1
InChIKey
UPMMAOBZPFNHTE-BFMVXSJESA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-pyridin-3-yl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

508.1264 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.13368 212.3
[M+Na]+ 531.11562 217.1
[M-H]- 507.11912 216.8
[M+NH4]+ 526.16022 213.1
[M+K]+ 547.08956 216.1
[M+H-H2O]+ 491.12366 203.3
[M+HCOO]- 553.12460 218.4
[M+CH3COO]- 567.14025 236.8
[M+Na-2H]- 529.10107 205.4
[M]+ 508.12585 219.7
[M]- 508.12695 219.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.