CID 847166

332388-37-1

Structural Information

Molecular Formula
C13H17N5O5
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCOCC3)CC(=O)OC
InChI
InChI=1S/C13H17N5O5/c1-16-10-9(11(20)15-13(16)21)18(7-8(19)22-2)12(14-10)17-3-5-23-6-4-17/h3-7H2,1-2H3,(H,15,20,21)
InChIKey
GWJSXFITWCDWOZ-UHFFFAOYSA-N
Compound name
methyl 2-(3-methyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.12296 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.13024 173.5
[M+Na]+ 346.11218 183.8
[M-H]- 322.11568 174.8
[M+NH4]+ 341.15678 181.7
[M+K]+ 362.08612 180.6
[M+H-H2O]+ 306.12022 163.6
[M+HCOO]- 368.12116 186.9
[M+CH3COO]- 382.13681 204.3
[M+Na-2H]- 344.09763 175.1
[M]+ 323.12241 176.4
[M]- 323.12351 176.4
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

No patent data available for this compound.