CID 492416

5-[2-(6-chloropurin-9-yl)ethyl]-5-hydroxy-3,4-dimethoxy-furan-2-one

Structural Information

Molecular Formula
C13H13ClN4O5
SMILES
COC1=C(C(OC1=O)(CCN2C=NC3=C2N=CN=C3Cl)O)OC
InChI
InChI=1S/C13H13ClN4O5/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
InChIKey
UILAVAHJRSPXJN-UHFFFAOYSA-N
Compound name
5-[2-(6-chloropurin-9-yl)ethyl]-5-hydroxy-3,4-dimethoxyfuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

340.05743 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.06471 169.3
[M+Na]+ 363.04665 182.6
[M-H]- 339.05015 173.1
[M+NH4]+ 358.09125 183.4
[M+K]+ 379.02059 179.6
[M+H-H2O]+ 323.05469 161.7
[M+HCOO]- 385.05563 184.0
[M+CH3COO]- 399.07128 204.4
[M+Na-2H]- 361.03210 172.7
[M]+ 340.05688 179.6
[M]- 340.05798 179.6
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.