CID 3011494

3-(4-fluoro-5-hydroxymethyl-tetrahydro-furan-2-yl)-6-(4-pentyl-phenyl)-3h-furo[2,3-d]pyrimidin-2-one

Structural Information

Molecular Formula
C22H25FN2O4
SMILES
CCCCCC1=CC=C(C=C1)C2=CC3=CN(C(=O)N=C3O2)C4C[C@@H]([C@H](O4)CO)F
InChI
InChI=1S/C22H25FN2O4/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
JSBDRZOVIYRKIB-XRRBNZLQSA-N
Compound name
3-[(4S,5R)-4-fluoro-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

400.17984 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.18712 195.5
[M+Na]+ 423.16906 205.0
[M-H]- 399.17256 203.3
[M+NH4]+ 418.21366 205.4
[M+K]+ 439.14300 200.9
[M+H-H2O]+ 383.17710 186.4
[M+HCOO]- 445.17804 212.0
[M+CH3COO]- 459.19369 205.5
[M+Na-2H]- 421.15451 193.3
[M]+ 400.17929 200.4
[M]- 400.18039 200.4
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.