CID 4278932

477333-71-4

Structural Information

Molecular Formula
C12H17N7O3
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCNCC3)CC(=O)N
InChI
InChI=1S/C12H17N7O3/c1-17-9-8(10(21)16-12(17)22)19(6-7(13)20)11(15-9)18-4-2-14-3-5-18/h14H,2-6H2,1H3,(H2,13,20)(H,16,21,22)
InChIKey
DAUCXVQQMYXRQD-UHFFFAOYSA-N
Compound name
2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.13928 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.14656 173.2
[M+Na]+ 330.12850 182.9
[M-H]- 306.13200 171.2
[M+NH4]+ 325.17310 180.9
[M+K]+ 346.10244 176.4
[M+H-H2O]+ 290.13654 163.3
[M+HCOO]- 352.13748 185.2
[M+CH3COO]- 366.15313 181.4
[M+Na-2H]- 328.11395 174.2
[M]+ 307.13873 169.7
[M]- 307.13983 169.7
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

No patent data available for this compound.