CID 486082

Chembl111231

Structural Information

Molecular Formula
C13H18FN5O4
SMILES
CCCC(=O)OCC(CO)OCN1C=NC2=C1N=C(N=C2F)N
InChI
InChI=1S/C13H18FN5O4/c1-2-3-9(21)22-5-8(4-20)23-7-19-6-16-10-11(14)17-13(15)18-12(10)19/h6,8,20H,2-5,7H2,1H3,(H2,15,17,18)
InChIKey
PWZLULHOYWZDFP-UHFFFAOYSA-N
Compound name
[2-[(2-amino-6-fluoropurin-9-yl)methoxy]-3-hydroxypropyl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

327.13428 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.14156 172.3
[M+Na]+ 350.12350 180.9
[M-H]- 326.12700 169.3
[M+NH4]+ 345.16810 182.8
[M+K]+ 366.09744 177.8
[M+H-H2O]+ 310.13154 162.3
[M+HCOO]- 372.13248 189.2
[M+CH3COO]- 386.14813 208.2
[M+Na-2H]- 348.10895 174.3
[M]+ 327.13373 176.8
[M]- 327.13483 176.8
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.