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]+ 345.15575 180.4
[M+Na]+ 367.13769 193.2
[M-H]- 343.14119 184.4
[M+NH4]+ 362.18229 191.8
[M+K]+ 383.11163 188.2
[M+H-H2O]+ 327.14573 170.2
[M+HCOO]- 389.14667 201.1
[M+CH3COO]- 403.16232 213.3
[M+Na-2H]- 365.12314 183.4
[M]+ 344.14792 189.8
[M]- 344.14902 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.