CID 3011474

Chembl85569

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=NC=NC3=C2C=NN3C4=CC=CC=C4)C(C5=CC=CC=C5)C6=CC=CC(=C6)C#N

InChI

InChI=1S/C29H25N7/c30-19-22-8-7-11-24(18-22)27(23-9-3-1-4-10-23)34-14-16-35(17-15-34)28-26-20-33-36(29(26)32-21-31-28)25-12-5-2-6-13-25/h1-13,18,20-21,27H,14-17H2

InChIKey

LHGHKGDNPSLMDX-UHFFFAOYSA-N

Compound name

3-[phenyl-[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 2
Patents: 471.21713 Da
Monoisotopic Mass: 5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	472.22441	210.8
[M+Na]+	494.20635	218.0
[M-H]-	470.20985	213.0
[M+NH4]+	489.25095	209.6
[M+K]+	510.18029	203.8
[M+H-H2O]+	454.21439	187.3
[M+HCOO]-	516.21533	217.2
[M+CH3COO]-	530.23098	213.4
[M+Na-2H]-	492.19180	210.1
[M]+	471.21658	200.6
[M]-	471.21768	200.6

Literature stripe

Patent stripe