CID 16079872

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

Structural Information

Molecular Formula
C21H25N5O9S
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)N)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C21H25N5O9S/c1-10(27)31-9-15-16(32-11(2)28)17(33-12(3)29)18(34-13(4)30)20(35-15)26-21(36)25(22)19(24-26)14-6-5-7-23-8-14/h5-8,15-18,20H,9,22H2,1-4H3/t15-,16-,17+,18-,20-/m1/s1
InChIKey
GRXZPTRAMDUXCV-BFMVXSJESA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-amino-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

523.13727 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.14455 217.1
[M+Na]+ 546.12649 222.0
[M-H]- 522.12999 222.7
[M+NH4]+ 541.17109 217.6
[M+K]+ 562.10043 221.6
[M+H-H2O]+ 506.13453 207.8
[M+HCOO]- 568.13547 224.9
[M+CH3COO]- 582.15112 245.3
[M+Na-2H]- 544.11194 210.0
[M]+ 523.13672 225.0
[M]- 523.13782 225.0
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.