CID 3087408

Brn 5642718

Structural Information

Molecular Formula
C17H17N5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N3CCC(=O)N(C3=N2)CC4=CC=CC=C4
InChI
InChI=1S/C17H17N5O3/c1-19-14-13(15(24)20(2)17(19)25)21-9-8-12(23)22(16(21)18-14)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKey
UYCCVYKGJHZTLL-UHFFFAOYSA-N
Compound name
9-benzyl-1,3-dimethyl-6,7-dihydropurino[7,8-a]pyrimidine-2,4,8-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.13315 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.14043 180.8
[M+Na]+ 362.12237 197.1
[M+NH4]+ 357.16697 186.2
[M+K]+ 378.09631 192.1
[M-H]- 338.12587 182.2
[M+Na-2H]- 360.10782 185.6
[M]+ 339.13260 183.4
[M]- 339.13370 183.4
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.