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]+ 359.171376 185.3
[M+Na]+ 381.153318 198.5
[M-H]- 357.156824 189.6
[M+NH4]+ 376.197923 196.4
[M+K]+ 397.127258 193.3
[M+H-H2O]+ 341.161360 175.2
[M+HCOO]- 403.162301 205.6
[M+CH3COO]- 417.177951 217.5
[M+Na-2H]- 379.138766 187.1
[M]+ 358.16355142 195.5
[M]- 358.16464858 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.