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]+ 359.17138 184.5
[M+Na]+ 381.15332 196.5
[M-H]- 357.15682 188.5
[M+NH4]+ 376.19792 195.2
[M+K]+ 397.12726 191.8
[M+H-H2O]+ 341.16136 174.3
[M+HCOO]- 403.16230 203.8
[M+CH3COO]- 417.17795 217.0
[M+Na-2H]- 379.13877 186.0
[M]+ 358.16355 193.7
[M]- 358.16465 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.