CID 11588807

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

Structural Information

Molecular Formula
C19H20N2O6
SMILES
CC1=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/C19H20N2O6/c1-11-3-5-12(6-4-11)7-8-13-9-21(19(25)20-17(13)24)18-16(26-2)15(23)14(10-22)27-18/h3-6,9,14-16,18,22-23H,10H2,1-2H3,(H,20,24,25)/t14-,15-,16-,18-/m1/s1
InChIKey
RBRZQKVNOMJCQL-YFHUEUNASA-N
Compound name
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.13214 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.13942 185.5
[M+Na]+ 395.12136 196.1
[M-H]- 371.12486 187.3
[M+NH4]+ 390.16596 192.2
[M+K]+ 411.09530 189.9
[M+H-H2O]+ 355.12940 170.6
[M+HCOO]- 417.13034 195.2
[M+CH3COO]- 431.14599 214.6
[M+Na-2H]- 393.10681 182.2
[M]+ 372.13159 180.8
[M]- 372.13269 180.8
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.