CID 11209919

Chembl434534

Structural Information

Molecular Formula
C18H19N5O2
SMILES
CCCN1C(=O)C2=C(N=C3N2C=C(N3)C)N(C1=O)CC4=CC=CC=C4
InChI
InChI=1S/C18H19N5O2/c1-3-9-21-16(24)14-15(20-17-19-12(2)10-22(14)17)23(18(21)25)11-13-7-5-4-6-8-13/h4-8,10H,3,9,11H2,1-2H3,(H,19,20)
InChIKey
PYBPORWWSICOQW-UHFFFAOYSA-N
Compound name
4-benzyl-7-methyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

337.15387 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.16115 181.7
[M+Na]+ 360.14309 196.1
[M-H]- 336.14659 185.1
[M+NH4]+ 355.18769 194.4
[M+K]+ 376.11703 188.2
[M+H-H2O]+ 320.15113 172.2
[M+HCOO]- 382.15207 200.8
[M+CH3COO]- 396.16772 192.9
[M+Na-2H]- 358.12854 183.9
[M]+ 337.15332 188.5
[M]- 337.15442 188.5
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

patents stripe