CID 10359522

Chembl322250

Structural Information

Molecular Formula
C19H18N4O2
SMILES
CCCN1C(=O)C2=C(N=C3N2C=CC=C3)N(C1=O)CC4=CC=CC=C4
InChI
InChI=1S/C19H18N4O2/c1-2-11-22-18(24)16-17(20-15-10-6-7-12-21(15)16)23(19(22)25)13-14-8-4-3-5-9-14/h3-10,12H,2,11,13H2,1H3
InChIKey
LDLBAAURBBVHGB-UHFFFAOYSA-N
Compound name
1-benzyl-3-propylpurino[7,8-a]pyridine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

334.14297 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.15025 181.0
[M+Na]+ 357.13219 193.7
[M-H]- 333.13569 185.4
[M+NH4]+ 352.17679 193.3
[M+K]+ 373.10613 186.1
[M+H-H2O]+ 317.14023 170.0
[M+HCOO]- 379.14117 200.2
[M+CH3COO]- 393.15682 192.0
[M+Na-2H]- 355.11764 186.1
[M]+ 334.14242 186.4
[M]- 334.14352 186.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.