CID 3076835

Brn 4207425

Structural Information

Molecular Formula
C17H28N4O4
SMILES
CCOC(CCN1C=NC2=C1C(=O)N(C(=O)N2CC(C)C)C)OCC
InChI
InChI=1S/C17H28N4O4/c1-6-24-13(25-7-2)8-9-20-11-18-15-14(20)16(22)19(5)17(23)21(15)10-12(3)4/h11-13H,6-10H2,1-5H3
InChIKey
ARCIHEHQHLFENI-UHFFFAOYSA-N
Compound name
7-(3,3-diethoxypropyl)-1-methyl-3-(2-methylpropyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.21106 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.21834 184.0
[M+Na]+ 375.20028 194.2
[M-H]- 351.20378 184.2
[M+NH4]+ 370.24488 195.4
[M+K]+ 391.17422 191.0
[M+H-H2O]+ 335.20832 175.0
[M+HCOO]- 397.20926 201.6
[M+CH3COO]- 411.22491 217.6
[M+Na-2H]- 373.18573 183.7
[M]+ 352.21051 194.7
[M]- 352.21161 194.7
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.