CID 492417

Chembl299571

Structural Information

Molecular Formula
C13H15N5O5
SMILES
COC1=C(C(OC1=O)(CCN2C=NC3=C(N=CN=C32)N)O)OC
InChI
InChI=1S/C13H15N5O5/c1-21-8-9(22-2)13(20,23-12(8)19)3-4-18-6-17-7-10(14)15-5-16-11(7)18/h5-6,20H,3-4H2,1-2H3,(H2,14,15,16)
InChIKey
KSEQDTJXLIHGGT-UHFFFAOYSA-N
Compound name
5-[2-(6-aminopurin-9-yl)ethyl]-5-hydroxy-3,4-dimethoxyfuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

321.10733 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.11461 167.5
[M+Na]+ 344.09655 179.3
[M-H]- 320.10005 171.2
[M+NH4]+ 339.14115 181.0
[M+K]+ 360.07049 177.3
[M+H-H2O]+ 304.10459 159.6
[M+HCOO]- 366.10553 187.4
[M+CH3COO]- 380.12118 205.6
[M+Na-2H]- 342.08200 171.3
[M]+ 321.10678 174.6
[M]- 321.10788 174.6
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.