CID 486081

Chembl327125

Structural Information

Molecular Formula
C12H16FN5O4
SMILES
CCC(=O)OCC(CO)OCN1C=NC2=C1N=C(N=C2F)N
InChI
InChI=1S/C12H16FN5O4/c1-2-8(20)21-4-7(3-19)22-6-18-5-15-9-10(13)16-12(14)17-11(9)18/h5,7,19H,2-4,6H2,1H3,(H2,14,16,17)
InChIKey
VWHTVCQLYHRRAN-UHFFFAOYSA-N
Compound name
[2-[(2-amino-6-fluoropurin-9-yl)methoxy]-3-hydroxypropyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

313.11862 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.12590 167.9
[M+Na]+ 336.10784 176.9
[M-H]- 312.11134 165.1
[M+NH4]+ 331.15244 179.0
[M+K]+ 352.08178 174.0
[M+H-H2O]+ 296.11588 158.1
[M+HCOO]- 358.11682 185.1
[M+CH3COO]- 372.13247 205.3
[M+Na-2H]- 334.09329 170.4
[M]+ 313.11807 172.1
[M]- 313.11917 172.1
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

patents stripe