PubChemLite - Chembl312411 (C34H30N6)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=NC=NC3=C2C=NN3C4=CC=CC=C4)C(C5=CC=CC=C5)C6=CC=C(C=C6)C7=CC=CC=C7

InChI

InChI=1S/C34H30N6/c1-4-10-26(11-5-1)27-16-18-29(19-17-27)32(28-12-6-2-7-13-28)38-20-22-39(23-21-38)33-31-24-37-40(34(31)36-25-35-33)30-14-8-3-9-15-30/h1-19,24-25,32H,20-23H2

InChIKey

BLWAOIOYJZOAMQ-UHFFFAOYSA-N

Compound name

1-phenyl-4-[4-[phenyl-(4-phenylphenyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidine

Related CIDs

2D Structure

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]+	523.26048	227.3
[M+Na]+	545.24242	231.3
[M-H]-	521.24592	236.6
[M+NH4]+	540.28702	224.6
[M+K]+	561.21636	219.2
[M+H-H2O]+	505.25046	208.7
[M+HCOO]-	567.25140	236.2
[M+CH3COO]-	581.26705	230.5
[M+Na-2H]-	543.22787	227.0
[M]+	522.25265	221.3
[M]-	522.25375	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.26048

227.3

[M+Na]+

545.24242

231.3

[M-H]-

521.24592

236.6

[M+NH4]+

540.28702

224.6

[M+K]+

561.21636

219.2

[M+H-H2O]+

505.25046

208.7

[M+HCOO]-

567.25140

236.2

[M+CH3COO]-

581.26705

230.5

[M+Na-2H]-

543.22787

227.0

[M]+

522.25265

221.3

[M]-

522.25375

221.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl312411

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe