CID 3061950

80020-23-1

Structural Information

Molecular Formula
C16H23N5O5
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3OCC(O3)CN4CCOCC4
InChI
InChI=1S/C16H23N5O5/c1-18-14-13(15(22)19(2)16(18)23)21(10-17-14)8-12-25-9-11(26-12)7-20-3-5-24-6-4-20/h10-12H,3-9H2,1-2H3
InChIKey
PASPNMNFZXXSGT-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[[4-(morpholin-4-ylmethyl)-1,3-dioxolan-2-yl]methyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

365.16992 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.177196 186.7
[M+Na]+ 388.159138 196.4
[M-H]- 364.162644 193.4
[M+NH4]+ 383.203743 192.9
[M+K]+ 404.133078 195.2
[M+H-H2O]+ 348.167180 177.1
[M+HCOO]- 410.168121 198.6
[M+CH3COO]- 424.183771 196.3
[M+Na-2H]- 386.144586 184.3
[M]+ 365.16937142 190.7
[M]- 365.17046858 190.7
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

patents stripe