CID 3153006

476481-99-9

Structural Information

Molecular Formula
C21H25N7O2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCCN3C=CN=C3)CCCC4=CC=CC=C4
InChI
InChI=1S/C21H25N7O2/c1-26-18-17(19(29)25-21(26)30)28(13-5-9-16-7-3-2-4-8-16)20(24-18)23-10-6-12-27-14-11-22-15-27/h2-4,7-8,11,14-15H,5-6,9-10,12-13H2,1H3,(H,23,24)(H,25,29,30)
InChIKey
NTKBUGKKJNVPAX-UHFFFAOYSA-N
Compound name
8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.20697 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.21425 197.5
[M+Na]+ 430.19619 211.3
[M+NH4]+ 425.24079 201.2
[M+K]+ 446.17013 208.2
[M-H]- 406.19969 199.5
[M+Na-2H]- 428.18164 204.0
[M]+ 407.20642 199.7
[M]- 407.20752 199.7
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.