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

literature stripe

Patent stripe

patents stripe