CID 3152878

476480-51-0

Structural Information

Molecular Formula
C18H22N4O4
SMILES
CC1=CC=C(C=C1)CN2C3=C(N=C2OCCOC)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C18H22N4O4/c1-12-5-7-13(8-6-12)11-22-14-15(19-17(22)26-10-9-25-4)20(2)18(24)21(3)16(14)23/h5-8H,9-11H2,1-4H3
InChIKey
UHPDZBBWYRCWNY-UHFFFAOYSA-N
Compound name
8-(2-methoxyethoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]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 185.3
[M+Na]+ 381.15332 198.5
[M-H]- 357.15682 189.6
[M+NH4]+ 376.19792 196.4
[M+K]+ 397.12726 193.3
[M+H-H2O]+ 341.16136 175.2
[M+HCOO]- 403.16230 205.6
[M+CH3COO]- 417.17795 217.5
[M+Na-2H]- 379.13877 187.1
[M]+ 358.16355 195.5
[M]- 358.16465 195.5
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.