CID 11682293

5-[2-(4-fluorophenyl)ethynyl]-1-[(2r,3r,4r,5r)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-tetrahydrofuran-2-yl]pyrimidine-2,4-dione

Structural Information

Molecular Formula
C18H17FN2O6
SMILES
CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C#CC3=CC=C(C=C3)F)CO)O
InChI
InChI=1S/C18H17FN2O6/c1-26-15-14(23)13(9-22)27-17(15)21-8-11(16(24)20-18(21)25)5-2-10-3-6-12(19)7-4-10/h3-4,6-8,13-15,17,22-23H,9H2,1H3,(H,20,24,25)/t13-,14-,15-,17-/m1/s1
InChIKey
ZLPQDVLBCKAVET-KCYZZUKISA-N
Compound name
5-[2-(4-fluorophenyl)ethynyl]-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.10706 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.11434 182.5
[M+Na]+ 399.09628 193.5
[M-H]- 375.09978 183.1
[M+NH4]+ 394.14088 189.0
[M+K]+ 415.07022 187.1
[M+H-H2O]+ 359.10432 166.9
[M+HCOO]- 421.10526 191.7
[M+CH3COO]- 435.12091 214.3
[M+Na-2H]- 397.08173 179.3
[M]+ 376.10651 176.6
[M]- 376.10761 176.6
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.