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 207.5
[M-H]- 406.19969 201.0
[M+NH4]+ 425.24079 203.8
[M+K]+ 446.17013 199.0
[M+H-H2O]+ 390.20423 185.5
[M+HCOO]- 452.20517 215.4
[M+CH3COO]- 466.22082 205.8
[M+Na-2H]- 428.18164 198.6
[M]+ 407.20642 201.9
[M]- 407.20752 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.