CID 645860

476480-28-1

Structural Information

Molecular Formula
C20H23N7O2
SMILES
CC(C1=CC=CC=C1)N2C3=C(N=C2NCCCN4C=CN=C4)N(C(=O)NC3=O)C
InChI
InChI=1S/C20H23N7O2/c1-14(15-7-4-3-5-8-15)27-16-17(25(2)20(29)24-18(16)28)23-19(27)22-9-6-11-26-12-10-21-13-26/h3-5,7-8,10,12-14H,6,9,11H2,1-2H3,(H,22,23)(H,24,28,29)
InChIKey
NPHJBVJUEJJSBD-UHFFFAOYSA-N
Compound name
8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(1-phenylethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.1913 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.19858 192.3
[M+Na]+ 416.18052 206.0
[M+NH4]+ 411.22512 196.1
[M+K]+ 432.15446 204.0
[M-H]- 392.18402 194.2
[M+Na-2H]- 414.16597 198.9
[M]+ 393.19075 194.5
[M]- 393.19185 194.5
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.