CID 501709

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

Structural Information

Molecular Formula
C23H28N2O5
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C3C=C(OC3=NC2=O)CCCCCCC4=CC=CC=C4)CO)O
InChI
InChI=1S/C23H28N2O5/c26-15-20-19(27)13-21(30-20)25-14-17-12-18(29-22(17)24-23(25)28)11-7-2-1-4-8-16-9-5-3-6-10-16/h3,5-6,9-10,12,14,19-21,26-27H,1-2,4,7-8,11,13,15H2/t19-,20+,21+/m0/s1
InChIKey
ZQCOPKOFCGXOAK-PWRODBHTSA-N
Compound name
3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(6-phenylhexyl)furo[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.19983 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.20711 198.3
[M+Na]+ 435.18905 205.6
[M-H]- 411.19255 205.7
[M+NH4]+ 430.23365 206.7
[M+K]+ 451.16299 201.8
[M+H-H2O]+ 395.19709 189.9
[M+HCOO]- 457.19803 214.3
[M+CH3COO]- 471.21368 207.4
[M+Na-2H]- 433.17450 196.9
[M]+ 412.19928 203.7
[M]- 412.20038 203.7
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.