CID 3076836

Brn 4205600

Structural Information

Molecular Formula
C14H20N4O4
SMILES
CC(C)CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3OCCO3
InChI
InChI=1S/C14H20N4O4/c1-9(2)6-18-12-11(13(19)16(3)14(18)20)17(8-15-12)7-10-21-4-5-22-10/h8-10H,4-7H2,1-3H3
InChIKey
RAPXINMKJXAUTR-UHFFFAOYSA-N
Compound name
7-(1,3-dioxolan-2-ylmethyl)-1-methyl-3-(2-methylpropyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.14847 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.15575 169.3
[M+Na]+ 331.13769 181.7
[M+NH4]+ 326.18229 173.9
[M+K]+ 347.11163 182.0
[M-H]- 307.14119 171.5
[M+Na-2H]- 329.12314 171.2
[M]+ 308.14792 171.4
[M]- 308.14902 171.4
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.