CID 5272893

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

Structural Information

Molecular Formula
C27H36N2O6
SMILES
CCCCCCCCC1=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/C27H36N2O6/c1-3-4-5-6-7-8-9-22-25(19-12-10-18(11-13-19)17(2)31)20-15-29(27(33)28-26(20)35-22)24-14-21(32)23(16-30)34-24/h10-13,20-21,23-24,30,32H,3-9,14-16H2,1-2H3/t20?,21-,23+,24+/m0/s1
InChIKey
IRLNYEIPWYEPGH-HTNHDZMCSA-N
Compound name
5-(4-acetylphenyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octyl-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

484.25732 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.26460 221.4
[M+Na]+ 507.24654 225.1
[M-H]- 483.25004 227.5
[M+NH4]+ 502.29114 226.6
[M+K]+ 523.22048 221.8
[M+H-H2O]+ 467.25458 213.2
[M+HCOO]- 529.25552 230.8
[M+CH3COO]- 543.27117 237.5
[M+Na-2H]- 505.23199 213.2
[M]+ 484.25677 224.8
[M]- 484.25787 224.8
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.