CID 3011475

Chembl82580

Structural Information

Molecular Formula
C29H28N6
SMILES
CC1=CC=CC=C1C(C2=CC=CC=C2)N3CCN(CC3)C4=NC=NC5=C4C=NN5C6=CC=CC=C6
InChI
InChI=1S/C29H28N6/c1-22-10-8-9-15-25(22)27(23-11-4-2-5-12-23)33-16-18-34(19-17-33)28-26-20-32-35(29(26)31-21-30-28)24-13-6-3-7-14-24/h2-15,20-21,27H,16-19H2,1H3
InChIKey
NQRYZWXYAFHRHX-UHFFFAOYSA-N
Compound name
4-[4-[(2-methylphenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

460.23755 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.24483 214.8
[M+Na]+ 483.22677 220.3
[M-H]- 459.23027 222.2
[M+NH4]+ 478.27137 215.6
[M+K]+ 499.20071 209.5
[M+H-H2O]+ 443.23481 197.9
[M+HCOO]- 505.23575 224.9
[M+CH3COO]- 519.25140 219.6
[M+Na-2H]- 481.21222 214.9
[M]+ 460.23700 210.5
[M]- 460.23810 210.5
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

patents stripe