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

literature stripe

Patent stripe

patents stripe