CID 11553703

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

Structural Information

Molecular Formula
C23H28N2O6
SMILES
CCCCCC1=CC=C(C=C1)C#CC2=CN(C(=O)NC2=O)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OC
InChI
InChI=1S/C23H28N2O6/c1-3-4-5-6-15-7-9-16(10-8-15)11-12-17-13-25(23(29)24-21(17)28)22-20(30-2)19(27)18(14-26)31-22/h7-10,13,18-20,22,26-27H,3-6,14H2,1-2H3,(H,24,28,29)/t18-,19-,20-,22-/m1/s1
InChIKey
ZTBRZWALIKHIBO-NXLVEIQXSA-N
Compound name
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-[2-(4-pentylphenyl)ethynyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.19473 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.20201 200.4
[M+Na]+ 451.18395 209.3
[M-H]- 427.18745 201.4
[M+NH4]+ 446.22855 204.9
[M+K]+ 467.15789 202.3
[M+H-H2O]+ 411.19199 184.8
[M+HCOO]- 473.19293 208.8
[M+CH3COO]- 487.20858 225.1
[M+Na-2H]- 449.16940 195.4
[M]+ 428.19418 196.8
[M]- 428.19528 196.8
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.