CID 5276967

[(2r,3r,4r,5r)-4-acetoxy-5-[(1r)-1-acetoxyethyl]-2-(4-benzamido-2-oxo-pyrimidin-1-yl)-4-ethynyl-tetrahydrofuran-3-yl] acetate

Structural Information

Molecular Formula
C25H25N3O9
SMILES
C[C@H]([C@@H]1[C@@]([C@H]([C@@H](O1)N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)OC(=O)C)(C#C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C25H25N3O9/c1-6-25(37-17(5)31)20(14(2)34-15(3)29)36-23(21(25)35-16(4)30)28-13-12-19(27-24(28)33)26-22(32)18-10-8-7-9-11-18/h1,7-14,20-21,23H,2-5H3,(H,26,27,32,33)/t14-,20-,21+,23-,25-/m1/s1
InChIKey
DLBQMEDCUHSTQI-RWLYXCCVSA-N
Compound name
[(2R,3R,4R,5R)-4-acetyloxy-5-[(1R)-1-acetyloxyethyl]-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-ethynyloxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

511.1591 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.16638 214.1
[M+Na]+ 534.14832 220.4
[M-H]- 510.15182 218.2
[M+NH4]+ 529.19292 217.4
[M+K]+ 550.12226 218.6
[M+H-H2O]+ 494.15636 198.5
[M+HCOO]- 556.15730 223.4
[M+CH3COO]- 570.17295 245.3
[M+Na-2H]- 532.13377 208.6
[M]+ 511.15855 214.0
[M]- 511.15965 214.0
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.