CID 492107

Chembl3143049

Structural Information

Molecular Formula
C16H18N2O5
SMILES
C#CCCCC1=CC2=CN(C(=O)N=C2O1)[C@H]3C[C@@H]([C@H](O3)CO)O
InChI
InChI=1S/C16H18N2O5/c1-2-3-4-5-11-6-10-8-18(16(21)17-15(10)22-11)14-7-12(20)13(9-19)23-14/h1,6,8,12-14,19-20H,3-5,7,9H2/t12-,13+,14+/m0/s1
InChIKey
YSAKIJWBMZQQHD-BFHYXJOUSA-N
Compound name
3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-pent-4-ynylfuro[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

318.12158 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.12886 167.5
[M+Na]+ 341.11080 179.3
[M-H]- 317.11430 169.0
[M+NH4]+ 336.15540 178.3
[M+K]+ 357.08474 174.2
[M+H-H2O]+ 301.11884 154.2
[M+HCOO]- 363.11978 179.1
[M+CH3COO]- 377.13543 207.2
[M+Na-2H]- 339.09625 167.3
[M]+ 318.12103 166.3
[M]- 318.12213 166.3
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.