CID 513046

3-(4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-6-(4-phenoxy-butyl)-3h-furo[2,3-d]pyrimidin-2-one

Structural Information

Molecular Formula
C21H24N2O6
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C3C=C(OC3=NC2=O)CCCCOC4=CC=CC=C4)CO)O
InChI
InChI=1S/C21H24N2O6/c24-13-18-17(25)11-19(29-18)23-12-14-10-16(28-20(14)22-21(23)26)8-4-5-9-27-15-6-2-1-3-7-15/h1-3,6-7,10,12,17-19,24-25H,4-5,8-9,11,13H2/t17-,18+,19+/m0/s1
InChIKey
PSIFLPYHDDLHAZ-IPMKNSEASA-N
Compound name
3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-phenoxybutyl)furo[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.16342 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.17070 191.3
[M+Na]+ 423.15264 199.2
[M-H]- 399.15614 199.0
[M+NH4]+ 418.19724 200.0
[M+K]+ 439.12658 196.6
[M+H-H2O]+ 383.16068 183.1
[M+HCOO]- 445.16162 208.1
[M+CH3COO]- 459.17727 201.1
[M+Na-2H]- 421.13809 191.2
[M]+ 400.16287 197.5
[M]- 400.16397 197.5
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.