CID 3011470

Chembl314635

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H25BrN6/c29-23-13-11-22(12-14-23)26(21-7-3-1-4-8-21)33-15-17-34(18-16-33)27-25-19-32-35(28(25)31-20-30-27)24-9-5-2-6-10-24/h1-14,19-20,26H,15-18H2

InChIKey

CWDQEZGQGKIJBU-UHFFFAOYSA-N

Compound name

4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[3,4-d]pyrimidine

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 2
Patents: 524.1324 Da
Monoisotopic Mass: 6.0
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]+	525.13968	218.0
[M+Na]+	547.12162	225.8
[M-H]-	523.12512	227.8
[M+NH4]+	542.16622	221.1
[M+K]+	563.09556	210.9
[M+H-H2O]+	507.12966	210.8
[M+HCOO]-	569.13060	227.3
[M+CH3COO]-	583.14625	224.7
[M+Na-2H]-	545.10707	219.7
[M]+	524.13185	231.9
[M]-	524.13295	231.9

Literature stripe

Patent stripe