CID 510964

3-[(2r,4s,5r)-4-chloro-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one

Structural Information

Molecular Formula
C22H25ClN2O4
SMILES
CCCCCC1=CC=C(C=C1)C2=CC3=CN(C(=O)N=C3O2)[C@H]4C[C@@H]([C@H](O4)CO)Cl
InChI
InChI=1S/C22H25ClN2O4/c1-2-3-4-5-14-6-8-15(9-7-14)18-10-16-12-25(22(27)24-21(16)29-18)20-11-17(23)19(13-26)28-20/h6-10,12,17,19-20,26H,2-5,11,13H2,1H3/t17-,19+,20+/m0/s1
InChIKey
XOPDCCBHLHFEMC-DFQSSKMNSA-N
Compound name
3-[(2R,4S,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.1503 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.15758 201.1
[M+Na]+ 439.13952 211.1
[M-H]- 415.14302 209.9
[M+NH4]+ 434.18412 211.3
[M+K]+ 455.11346 206.2
[M+H-H2O]+ 399.14756 192.9
[M+HCOO]- 461.14850 213.8
[M+CH3COO]- 475.16415 211.1
[M+Na-2H]- 437.12497 198.8
[M]+ 416.14975 209.0
[M]- 416.15085 209.0
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.