CID 501710

3-[(2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6-(7-phenylheptyl)furo[2,3-d]pyrimidin-2-one

Structural Information

Molecular Formula
C24H30N2O5
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C3C=C(OC3=NC2=O)CCCCCCCC4=CC=CC=C4)CO)O
InChI
InChI=1S/C24H30N2O5/c27-16-21-20(28)14-22(31-21)26-15-18-13-19(30-23(18)25-24(26)29)12-8-3-1-2-5-9-17-10-6-4-7-11-17/h4,6-7,10-11,13,15,20-22,27-28H,1-3,5,8-9,12,14,16H2/t20-,21+,22+/m0/s1
InChIKey
HGVMZYLZAYUVFU-BHDDXSALSA-N
Compound name
3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(7-phenylheptyl)furo[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

426.21548 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.22276 202.8
[M+Na]+ 449.20470 209.6
[M-H]- 425.20820 209.9
[M+NH4]+ 444.24930 210.5
[M+K]+ 465.17864 205.6
[M+H-H2O]+ 409.21274 194.1
[M+HCOO]- 471.21368 218.3
[M+CH3COO]- 485.22933 211.4
[M+Na-2H]- 447.19015 200.8
[M]+ 426.21493 208.5
[M]- 426.21603 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

literature stripe

Patent stripe

No patent data available for this compound.