CID 16728861

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

Structural Information

Molecular Formula
C22H26N4O9S
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)SC2=NC=C(N2N)C3=CN=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C22H26N4O9S/c1-11(27)31-10-17-18(32-12(2)28)19(33-13(3)29)20(34-14(4)30)21(35-17)36-22-25-9-16(26(22)23)15-6-5-7-24-8-15/h5-9,17-21H,10,23H2,1-4H3/t17-,18-,19+,20-,21+/m1/s1
InChIKey
QUUSBQOMBUQCOX-ADAARDCZSA-N
Compound name
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(1-amino-5-pyridin-3-ylimidazol-2-yl)sulfanyloxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

522.142 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.14928 217.9
[M+Na]+ 545.13122 221.4
[M-H]- 521.13472 224.2
[M+NH4]+ 540.17582 219.5
[M+K]+ 561.10516 221.7
[M+H-H2O]+ 505.13926 208.6
[M+HCOO]- 567.14020 226.6
[M+CH3COO]- 581.15585 244.4
[M+Na-2H]- 543.11667 211.1
[M]+ 522.14145 226.0
[M]- 522.14255 226.0
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.