CID 3152882

476480-67-8

Structural Information

Molecular Formula
C18H22N4O4
SMILES
CC(C1=CC=CC=C1)N2C3=C(N=C2OCCOC)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C18H22N4O4/c1-12(13-8-6-5-7-9-13)22-14-15(19-17(22)26-11-10-25-4)20(2)18(24)21(3)16(14)23/h5-9,12H,10-11H2,1-4H3
InChIKey
MNXYTIFWXXSSHS-UHFFFAOYSA-N
Compound name
8-(2-methoxyethoxy)-1,3-dimethyl-7-(1-phenylethyl)purine-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 184.5
[M+Na]+ 381.153318 196.5
[M-H]- 357.156824 188.5
[M+NH4]+ 376.197923 195.2
[M+K]+ 397.127258 191.8
[M+H-H2O]+ 341.161360 174.3
[M+HCOO]- 403.162301 203.8
[M+CH3COO]- 417.177951 217.0
[M+Na-2H]- 379.138766 186.0
[M]+ 358.16355142 193.7
[M]- 358.16464858 193.7
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.