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

0
Patents

365.16992 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.17720 186.7
[M+Na]+ 388.15914 196.4
[M-H]- 364.16264 193.4
[M+NH4]+ 383.20374 192.9
[M+K]+ 404.13308 195.2
[M+H-H2O]+ 348.16718 177.1
[M+HCOO]- 410.16812 198.6
[M+CH3COO]- 424.18377 196.3
[M+Na-2H]- 386.14459 184.3
[M]+ 365.16937 190.7
[M]- 365.17047 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