CID 516464

5-benzyl-1-(4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1h-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C16H18N2O5
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CC3=CC=CC=C3)CO)O
InChI
InChI=1S/C16H18N2O5/c19-9-13-12(20)7-14(23-13)18-8-11(15(21)17-16(18)22)6-10-4-2-1-3-5-10/h1-5,8,12-14,19-20H,6-7,9H2,(H,17,21,22)/t12-,13+,14+/m0/s1
InChIKey
IDAYXYVYLMJASP-BFHYXJOUSA-N
Compound name
5-benzyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

318.12158 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.12886 171.4
[M+Na]+ 341.11080 179.5
[M-H]- 317.11430 176.1
[M+NH4]+ 336.15540 181.4
[M+K]+ 357.08474 175.1
[M+H-H2O]+ 301.11884 162.9
[M+HCOO]- 363.11978 187.5
[M+CH3COO]- 377.13543 198.4
[M+Na-2H]- 339.09625 171.9
[M]+ 318.12103 170.4
[M]- 318.12213 170.4
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.