CID 4000426

Brn 5653526

Structural Information

Molecular Formula
C20H23N5O2
SMILES
CCCCN1C(=CN2C1=NC3=C2C(=O)N(C(=O)N3C)C)C4=CC=C(C=C4)C
InChI
InChI=1S/C20H23N5O2/c1-5-6-11-24-15(14-9-7-13(2)8-10-14)12-25-16-17(21-19(24)25)22(3)20(27)23(4)18(16)26/h7-10,12H,5-6,11H2,1-4H3
InChIKey
LORAXKJAKZQOEB-UHFFFAOYSA-N
Compound name
6-butyl-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.18518 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.192456 192.0
[M+Na]+ 388.174398 207.5
[M-H]- 364.177904 197.0
[M+NH4]+ 383.219003 204.7
[M+K]+ 404.148338 199.9
[M+H-H2O]+ 348.182440 182.3
[M+HCOO]- 410.183381 211.7
[M+CH3COO]- 424.199031 203.5
[M+Na-2H]- 386.159846 191.9
[M]+ 365.18463142 201.9
[M]- 365.18572858 201.9
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.