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]+ 485.264596 221.4
[M+Na]+ 507.246538 225.1
[M-H]- 483.250044 227.5
[M+NH4]+ 502.291143 226.6
[M+K]+ 523.220478 221.8
[M+H-H2O]+ 467.254580 213.2
[M+HCOO]- 529.255521 230.8
[M+CH3COO]- 543.271171 237.5
[M+Na-2H]- 505.231986 213.2
[M]+ 484.25677142 224.8
[M]- 484.25786858 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

literature stripe

Patent stripe

No patent data available for this compound.