CID 3152877

476480-50-9

Structural Information

Molecular Formula
C18H22N4O4
SMILES
CCOCCOC1=NC2=C(N1CC3=CC=CC=C3)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C18H22N4O4/c1-4-25-10-11-26-17-19-15-14(16(23)21(3)18(24)20(15)2)22(17)12-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3
InChIKey
VHOJBHFHWDFQAT-UHFFFAOYSA-N
Compound name
7-benzyl-8-(2-ethoxyethoxy)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.1641 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.171376 184.9
[M+Na]+ 381.153318 197.2
[M-H]- 357.156824 188.7
[M+NH4]+ 376.197923 195.7
[M+K]+ 397.127258 192.0
[M+H-H2O]+ 341.161360 174.4
[M+HCOO]- 403.162301 205.2
[M+CH3COO]- 417.177951 216.1
[M+Na-2H]- 379.138766 187.4
[M]+ 358.16355142 194.6
[M]- 358.16464858 194.6
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.