CID 3152862

476479-97-7

Structural Information

Molecular Formula
C24H25N7O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCCCN3C=CN=C3)CC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C24H25N7O2/c1-28-21-20(22(32)29(2)24(28)33)31(15-18-9-5-8-17-7-3-4-10-19(17)18)23(27-21)26-11-6-13-30-14-12-25-16-30/h3-5,7-10,12,14,16H,6,11,13,15H2,1-2H3,(H,26,27)
InChIKey
LVBFAMOACYSXAH-UHFFFAOYSA-N
Compound name
8-(3-imidazol-1-ylpropylamino)-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

443.20697 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.21425 208.1
[M+Na]+ 466.19619 225.4
[M+NH4]+ 461.24079 212.9
[M+K]+ 482.17013 220.7
[M-H]- 442.19969 212.1
[M+Na-2H]- 464.18164 215.7
[M]+ 443.20642 211.7
[M]- 443.20752 211.7
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

patents stripe