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 193.6
[M+Na]+ 416.18052 203.7
[M-H]- 392.18402 197.5
[M+NH4]+ 411.22512 200.5
[M+K]+ 432.15446 196.0
[M+H-H2O]+ 376.18856 182.1
[M+HCOO]- 438.18950 211.0
[M+CH3COO]- 452.20515 202.2
[M+Na-2H]- 414.16597 194.3
[M]+ 393.19075 197.3
[M]- 393.19185 197.3
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.