CID 488488

Benzyl 2-[3-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-2,6-dioxo-pyrimidin-1-yl]acetate

Structural Information

Molecular Formula
C19H22N2O8
SMILES
CC1=CN(C(=O)N(C1=O)CC(=O)OCC2=CC=CC=C2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C19H22N2O8/c1-11-7-21(18-16(25)15(24)13(9-22)29-18)19(27)20(17(11)26)8-14(23)28-10-12-5-3-2-4-6-12/h2-7,13,15-16,18,22,24-25H,8-10H2,1H3/t13-,15-,16-,18-/m1/s1
InChIKey
YKZYQSWMHIEZQG-GFOCRRMGSA-N
Compound name
benzyl 2-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.1376 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.14488 190.7
[M+Na]+ 429.12682 198.2
[M-H]- 405.13032 195.8
[M+NH4]+ 424.17142 197.1
[M+K]+ 445.10076 195.8
[M+H-H2O]+ 389.13486 181.8
[M+HCOO]- 451.13580 205.3
[M+CH3COO]- 465.15145 217.0
[M+Na-2H]- 427.11227 188.0
[M]+ 406.13705 194.5
[M]- 406.13815 194.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.