CID 513049

3-(4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-6-[3-(4-propyl-phenoxy)-propyl]-3h-furo[2,3-d]pyrimidin-2-one

Structural Information

Molecular Formula
C23H28N2O6
SMILES
CCCC1=CC=C(C=C1)OCCCC2=CC3=CN(C(=O)N=C3O2)[C@H]4C[C@@H]([C@H](O4)CO)O
InChI
InChI=1S/C23H28N2O6/c1-2-4-15-6-8-17(9-7-15)29-10-3-5-18-11-16-13-25(23(28)24-22(16)30-18)21-12-19(27)20(14-26)31-21/h6-9,11,13,19-21,26-27H,2-5,10,12,14H2,1H3/t19-,20+,21+/m0/s1
InChIKey
BTUNPOHVLLBYSZ-PWRODBHTSA-N
Compound name
3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[3-(4-propylphenoxy)propyl]furo[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.19473 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.20201 201.3
[M+Na]+ 451.18395 209.1
[M-H]- 427.18745 209.1
[M+NH4]+ 446.22855 209.2
[M+K]+ 467.15789 206.1
[M+H-H2O]+ 411.19199 193.0
[M+HCOO]- 473.19293 217.3
[M+CH3COO]- 487.20858 223.2
[M+Na-2H]- 449.16940 199.5
[M]+ 428.19418 208.5
[M]- 428.19528 208.5
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.