CID 5272894

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

Structural Information

Molecular Formula
C26H34N2O6
SMILES
CCCCCCCC1=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/C26H34N2O6/c1-3-4-5-6-7-8-21-24(18-11-9-17(10-12-18)16(2)30)19-14-28(26(32)27-25(19)34-21)23-13-20(31)22(15-29)33-23/h9-12,19-20,22-23,29,31H,3-8,13-15H2,1-2H3/t19?,20-,22+,23+/m0/s1
InChIKey
DDIPYUMTLUVVAM-CAHSUYGBSA-N
Compound name
5-(4-acetylphenyl)-6-heptyl-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

470.2417 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.24898 217.0
[M+Na]+ 493.23092 221.3
[M-H]- 469.23442 223.4
[M+NH4]+ 488.27552 222.8
[M+K]+ 509.20486 218.1
[M+H-H2O]+ 453.23896 209.1
[M+HCOO]- 515.23990 226.8
[M+CH3COO]- 529.25555 234.7
[M+Na-2H]- 491.21637 209.4
[M]+ 470.24115 220.2
[M]- 470.24225 220.2
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.