CID 15957688

Chembl3250895

Structural Information

Molecular Formula
C14H19N5O4
SMILES
CCC(=O)OCC(CN1C=NC2=C(N=CN=C21)N)OC(=O)CC
InChI
InChI=1S/C14H19N5O4/c1-3-10(20)22-6-9(23-11(21)4-2)5-19-8-18-12-13(15)16-7-17-14(12)19/h7-9H,3-6H2,1-2H3,(H2,15,16,17)
InChIKey
AOYXYIHTMBLUFL-UHFFFAOYSA-N
Compound name
[3-(6-aminopurin-9-yl)-2-propanoyloxypropyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

321.1437 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.15098 173.6
[M+Na]+ 344.13292 181.3
[M-H]- 320.13642 173.0
[M+NH4]+ 339.17752 184.7
[M+K]+ 360.10686 179.2
[M+H-H2O]+ 304.14096 164.1
[M+HCOO]- 366.14190 191.8
[M+CH3COO]- 380.15755 209.1
[M+Na-2H]- 342.11837 175.7
[M]+ 321.14315 179.5
[M]- 321.14425 179.5
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.