CID 5272889

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

Structural Information

Molecular Formula
C25H34N2O5
SMILES
CCCCCCCCC1=C(C2CN(C(=O)N=C2O1)[C@H]3C[C@@H]([C@H](O3)CO)O)C4=CC=CC=C4
InChI
InChI=1S/C25H34N2O5/c1-2-3-4-5-6-10-13-20-23(17-11-8-7-9-12-17)18-15-27(25(30)26-24(18)32-20)22-14-19(29)21(16-28)31-22/h7-9,11-12,18-19,21-22,28-29H,2-6,10,13-16H2,1H3/t18?,19-,21+,22+/m0/s1
InChIKey
PYNMUKAOXKLMAK-SPPJFZGQSA-N
Compound name
3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octyl-5-phenyl-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.24677 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.25405 210.4
[M+Na]+ 465.23599 214.6
[M-H]- 441.23949 216.4
[M+NH4]+ 460.28059 217.4
[M+K]+ 481.20993 210.8
[M+H-H2O]+ 425.24403 202.0
[M+HCOO]- 487.24497 221.3
[M+CH3COO]- 501.26062 227.7
[M+Na-2H]- 463.22144 204.6
[M]+ 442.24622 212.7
[M]- 442.24732 212.7
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.