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 170.5
[M+Na]+ 331.13769 181.7
[M-H]- 307.14119 175.6
[M+NH4]+ 326.18229 182.4
[M+K]+ 347.11163 180.4
[M+H-H2O]+ 291.14573 162.5
[M+HCOO]- 353.14667 187.5
[M+CH3COO]- 367.16232 205.3
[M+Na-2H]- 329.12314 170.5
[M]+ 308.14792 177.3
[M]- 308.14902 177.3
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.