CID 1392143

Brn 5672576

Structural Information

Molecular Formula
C25H28N6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CN3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C25H28N6O2/c1-28-23-21(24(32)29(2)25(28)33)26-20(27-23)17-30-13-15-31(16-14-30)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,22H,13-17H2,1-2H3,(H,26,27)
InChIKey
HVURILAUYRCZAV-UHFFFAOYSA-N
Compound name
8-[(4-benzhydrylpiperazin-1-yl)methyl]-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

444.2274 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.23468 209.2
[M+Na]+ 467.21662 225.7
[M+NH4]+ 462.26122 213.9
[M+K]+ 483.19056 219.8
[M-H]- 443.22012 213.9
[M+Na-2H]- 465.20207 217.4
[M]+ 444.22685 212.8
[M]- 444.22795 212.8
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