CID 16728573

[(2s,5r)-5-(2,4-dioxopyrimidin-1-yl)-3-phenyl-2,5-dihydrofuran-2-yl]methyl acetate

Structural Information

Molecular Formula
C17H16N2O5
SMILES
CC(=O)OC[C@@H]1C(=C[C@@H](O1)N2C=CC(=O)NC2=O)C3=CC=CC=C3
InChI
InChI=1S/C17H16N2O5/c1-11(20)23-10-14-13(12-5-3-2-4-6-12)9-16(24-14)19-8-7-15(21)18-17(19)22/h2-9,14,16H,10H2,1H3,(H,18,21,22)/t14-,16-/m1/s1
InChIKey
CIJIFRQLLUJQFP-GDBMZVCRSA-N
Compound name
[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-phenyl-2,5-dihydrofuran-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.10593 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.11321 172.7
[M+Na]+ 351.09515 181.5
[M-H]- 327.09865 180.1
[M+NH4]+ 346.13975 183.4
[M+K]+ 367.06909 178.2
[M+H-H2O]+ 311.10319 163.5
[M+HCOO]- 373.10413 192.2
[M+CH3COO]- 387.11978 203.6
[M+Na-2H]- 349.08060 174.1
[M]+ 328.10538 175.2
[M]- 328.10648 175.2
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

No patent data available for this compound.