CID 5272890

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

Structural Information

Molecular Formula
C24H32N2O5
SMILES
CCCCCCCC1=C(C2CN(C(=O)N=C2O1)[C@H]3C[C@@H]([C@H](O3)CO)O)C4=CC=CC=C4
InChI
InChI=1S/C24H32N2O5/c1-2-3-4-5-9-12-19-22(16-10-7-6-8-11-16)17-14-26(24(29)25-23(17)31-19)21-13-18(28)20(15-27)30-21/h6-8,10-11,17-18,20-21,27-28H,2-5,9,12-15H2,1H3/t17?,18-,20+,21+/m0/s1
InChIKey
QGWLEOYAGHDBEN-LSMWDBJESA-N
Compound name
6-heptyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-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

428.2311 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.238376 206.0
[M+Na]+ 451.220318 210.7
[M-H]- 427.223824 212.2
[M+NH4]+ 446.264923 213.7
[M+K]+ 467.194258 207.2
[M+H-H2O]+ 411.228360 197.8
[M+HCOO]- 473.229301 217.3
[M+CH3COO]- 487.244951 224.8
[M+Na-2H]- 449.205766 200.8
[M]+ 428.23055142 208.0
[M]- 428.23164858 208.0
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.