CID 3066534

Brn 5683788

Structural Information

Molecular Formula
C31H32N6O2
SMILES
C1CN(CCN1CCC2=NC3=C(N2)C(=O)NC(=O)N3CC4=CC=CC=C4)C(C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C31H32N6O2/c38-30-27-29(37(31(39)34-30)22-23-10-4-1-5-11-23)33-26(32-27)16-17-35-18-20-36(21-19-35)28(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,28H,16-22H2,(H,32,33)(H,34,38,39)
InChIKey
NJJWIUQLCGGGIK-UHFFFAOYSA-N
Compound name
8-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-benzyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

520.25867 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.26595 228.3
[M+Na]+ 543.24789 245.2
[M+NH4]+ 538.29249 232.6
[M+K]+ 559.22183 237.8
[M-H]- 519.25139 234.9
[M+Na-2H]- 541.23334 238.3
[M]+ 520.25812 232.5
[M]- 520.25922 232.5
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

patents stripe