CID 504626

Chembl235957

Structural Information

Molecular Formula
C18H18N2O6
SMILES
COC1=CC=C(C=C1)C2=CC3=CN(C(=O)N=C3O2)[C@H]4C[C@@H]([C@H](O4)CO)O
InChI
InChI=1S/C18H18N2O6/c1-24-12-4-2-10(3-5-12)14-6-11-8-20(18(23)19-17(11)26-14)16-7-13(22)15(9-21)25-16/h2-6,8,13,15-16,21-22H,7,9H2,1H3/t13-,15+,16+/m0/s1
InChIKey
ULCCSZONNMALEU-NUEKZKHPSA-N
Compound name
3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

7
Patents

358.1165 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.12378 178.7
[M+Na]+ 381.10572 189.0
[M-H]- 357.10922 187.5
[M+NH4]+ 376.15032 189.6
[M+K]+ 397.07966 187.0
[M+H-H2O]+ 341.11376 171.5
[M+HCOO]- 403.11470 196.6
[M+CH3COO]- 417.13035 190.3
[M+Na-2H]- 379.09117 179.5
[M]+ 358.11595 184.6
[M]- 358.11705 184.6
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