CID 5274322

3-(4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-6-(4-pentyl-phenyl)-3,7a-dihydro-1h-furo[2,3-d]pyrimidin-2-one

Structural Information

Molecular Formula
C22H28N2O5
SMILES
CCCCCC1=CC=C(C=C1)C2=CC3=CN(C(=O)NC3O2)[C@H]4C[C@@H]([C@H](O4)CO)O
InChI
InChI=1S/C22H28N2O5/c1-2-3-4-5-14-6-8-15(9-7-14)18-10-16-12-24(22(27)23-21(16)29-18)20-11-17(26)19(13-25)28-20/h6-10,12,17,19-21,25-26H,2-5,11,13H2,1H3,(H,23,27)/t17-,19+,20+,21?/m0/s1
InChIKey
IMFMHYWBZZBCOR-PNHSMOOXSA-N
Compound name
3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-pentylphenyl)-1,7a-dihydrofuro[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

400.19983 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.20711 197.4
[M+Na]+ 423.18905 202.6
[M-H]- 399.19255 202.7
[M+NH4]+ 418.23365 205.5
[M+K]+ 439.16299 198.6
[M+H-H2O]+ 383.19709 189.8
[M+HCOO]- 445.19803 207.9
[M+CH3COO]- 459.21368 205.0
[M+Na-2H]- 421.17450 192.8
[M]+ 400.19928 197.1
[M]- 400.20038 197.1
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.