CID 1097735

Oprea1_601115

Structural Information

Molecular Formula
C29H28N6
SMILES
C1CN(CCN1C2=NC=NC3=C2C=NN3CC4=CC=CC=C4)C(C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C29H28N6/c1-4-10-23(11-5-1)21-35-29-26(20-32-35)28(30-22-31-29)34-18-16-33(17-19-34)27(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,20,22,27H,16-19,21H2
InChIKey
CNSRUOBRAULBTH-UHFFFAOYSA-N
Compound name
4-(4-benzhydrylpiperazin-1-yl)-1-benzylpyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

460.23755 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.24483 212.7
[M+Na]+ 483.22677 217.4
[M-H]- 459.23027 219.7
[M+NH4]+ 478.27137 213.2
[M+K]+ 499.20071 206.6
[M+H-H2O]+ 443.23481 195.6
[M+HCOO]- 505.23575 222.9
[M+CH3COO]- 519.25140 217.3
[M+Na-2H]- 481.21222 213.7
[M]+ 460.23700 207.9
[M]- 460.23810 207.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.