CID 493487

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

Structural Information

Molecular Formula
C24H30N2O5
SMILES
CCCCCCCC1=CC=C(C=C1)C2=CC3=CN(C(=O)N=C3O2)[C@H]4C[C@@H]([C@H](O4)CO)O
InChI
InChI=1S/C24H30N2O5/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)20-12-18-14-26(24(29)25-23(18)31-20)22-13-19(28)21(15-27)30-22/h8-12,14,19,21-22,27-28H,2-7,13,15H2,1H3/t19-,21+,22+/m0/s1
InChIKey
ZQUUSJXDXYKTAJ-KSEOMHKRSA-N
Compound name
6-(4-heptylphenyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

426.21548 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.22276 203.8
[M+Na]+ 449.20470 211.5
[M-H]- 425.20820 211.4
[M+NH4]+ 444.24930 211.9
[M+K]+ 465.17864 207.5
[M+H-H2O]+ 409.21274 195.5
[M+HCOO]- 471.21368 219.4
[M+CH3COO]- 485.22933 223.8
[M+Na-2H]- 447.19015 201.2
[M]+ 426.21493 210.0
[M]- 426.21603 210.0
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.