CID 5272895

5-(4-acetylphenyl)-6-hexyl-3-[(2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one

Structural Information

Molecular Formula
C25H32N2O6
SMILES
CCCCCCC1=C(C2CN(C(=O)N=C2O1)[C@H]3C[C@@H]([C@H](O3)CO)O)C4=CC=C(C=C4)C(=O)C
InChI
InChI=1S/C25H32N2O6/c1-3-4-5-6-7-20-23(17-10-8-16(9-11-17)15(2)29)18-13-27(25(31)26-24(18)33-20)22-12-19(30)21(14-28)32-22/h8-11,18-19,21-22,28,30H,3-7,12-14H2,1-2H3/t18?,19-,21+,22+/m0/s1
InChIKey
OOTMOBXCDKLRFI-SPPJFZGQSA-N
Compound name
5-(4-acetylphenyl)-6-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

456.22604 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.23332 212.6
[M+Na]+ 479.21526 217.4
[M-H]- 455.21876 219.2
[M+NH4]+ 474.25986 219.1
[M+K]+ 495.18920 214.4
[M+H-H2O]+ 439.22330 204.9
[M+HCOO]- 501.22424 222.8
[M+CH3COO]- 515.23989 231.8
[M+Na-2H]- 477.20071 205.5
[M]+ 456.22549 215.5
[M]- 456.22659 215.5
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.