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]+ 324.130236 173.5
[M+Na]+ 346.112178 183.8
[M-H]- 322.115684 174.8
[M+NH4]+ 341.156783 181.7
[M+K]+ 362.086118 180.6
[M+H-H2O]+ 306.120220 163.6
[M+HCOO]- 368.121161 186.9
[M+CH3COO]- 382.136811 204.3
[M+Na-2H]- 344.097626 175.1
[M]+ 323.12241142 176.4
[M]- 323.12350858 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.