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]+ 359.17138 184.9
[M+Na]+ 381.15332 197.2
[M-H]- 357.15682 188.7
[M+NH4]+ 376.19792 195.7
[M+K]+ 397.12726 192.0
[M+H-H2O]+ 341.16136 174.4
[M+HCOO]- 403.16230 205.2
[M+CH3COO]- 417.17795 216.1
[M+Na-2H]- 379.13877 187.4
[M]+ 358.16355 194.6
[M]- 358.16465 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.