CID 3152876

476480-48-5

Structural Information

Molecular Formula
C17H20N4O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)OCCOC)CC3=CC=CC=C3
InChI
InChI=1S/C17H20N4O4/c1-19-14-13(15(22)20(2)17(19)23)21(11-12-7-5-4-6-8-12)16(18-14)25-10-9-24-3/h4-8H,9-11H2,1-3H3
InChIKey
KLNBENNGCLGBMM-UHFFFAOYSA-N
Compound name
7-benzyl-8-(2-methoxyethoxy)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.14847 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.155746 180.4
[M+Na]+ 367.137688 193.2
[M-H]- 343.141194 184.4
[M+NH4]+ 362.182293 191.8
[M+K]+ 383.111628 188.2
[M+H-H2O]+ 327.145730 170.2
[M+HCOO]- 389.146671 201.1
[M+CH3COO]- 403.162321 213.3
[M+Na-2H]- 365.123136 183.4
[M]+ 344.14792142 189.8
[M]- 344.14901858 189.8
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.