CID 11035380

17331-53-2

Structural Information

Molecular Formula
C17H18N2O6
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OC(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H18N2O6/c1-10-8-19(17(23)18-15(10)21)14-7-12(13(9-20)24-14)25-16(22)11-5-3-2-4-6-11/h2-6,8,12-14,20H,7,9H2,1H3,(H,18,21,23)/t12-,13+,14+/m0/s1
InChIKey
CZRPYTUJUAJMJJ-BFHYXJOUSA-N
Compound name
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

45
Patents

346.1165 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.12378 178.4
[M+Na]+ 369.10572 190.3
[M+NH4]+ 364.15032 182.4
[M+K]+ 385.07966 188.6
[M-H]- 345.10922 181.0
[M+Na-2H]- 367.09117 182.6
[M]+ 346.11595 180.4
[M]- 346.11705 180.4
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

patents stripe