CID 73250

74039-64-8

Structural Information

Molecular Formula
C18H20N6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CCCCC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C18H20N6O2/c1-23-16-15(17(25)24(2)18(23)26)21-14(22-16)10-6-5-9-13-19-11-7-3-4-8-12(11)20-13/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,19,20)(H,21,22)
InChIKey
VEFLECDGOCHYBW-UHFFFAOYSA-N
Compound name
8-[4-(1H-benzimidazol-2-yl)butyl]-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

352.16476 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.17204 186.8
[M+Na]+ 375.15398 200.6
[M-H]- 351.15748 187.7
[M+NH4]+ 370.19858 196.8
[M+K]+ 391.12792 191.8
[M+H-H2O]+ 335.16202 177.0
[M+HCOO]- 397.16296 203.0
[M+CH3COO]- 411.17861 196.6
[M+Na-2H]- 373.13943 188.4
[M]+ 352.16421 192.3
[M]- 352.16531 192.3
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.