CID 2988541

573697-31-1

Structural Information

Molecular Formula
C16H25N5O3
SMILES
CCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCOCC3
InChI
InChI=1S/C16H25N5O3/c1-4-5-6-21-12(11-20-7-9-24-10-8-20)17-14-13(21)15(22)19(3)16(23)18(14)2/h4-11H2,1-3H3
InChIKey
LNBVFVNCNKZBRN-UHFFFAOYSA-N
Compound name
7-butyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

335.19574 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.20302 183.6
[M+Na]+ 358.18496 194.4
[M-H]- 334.18846 185.8
[M+NH4]+ 353.22956 192.7
[M+K]+ 374.15890 190.0
[M+H-H2O]+ 318.19300 173.0
[M+HCOO]- 380.19394 197.8
[M+CH3COO]- 394.20959 212.4
[M+Na-2H]- 356.17041 183.9
[M]+ 335.19519 188.2
[M]- 335.19629 188.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.