PubChemLite - Chembl85308 (C28H28N6S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC=C1)C(C2=CC=CC=C2C)N3CCN(CC3)C4=NC=NC5=C4C=NN5C6=CC=CC=C6

InChI

InChI=1S/C28H28N6S/c1-20-8-6-7-11-23(20)25(26-21(2)12-17-35-26)32-13-15-33(16-14-32)27-24-18-31-34(28(24)30-19-29-27)22-9-4-3-5-10-22/h3-12,17-19,25H,13-16H2,1-2H3

InChIKey

WZOPZZHCALZOMQ-UHFFFAOYSA-N

Compound name

4-[4-[(2-methylphenyl)-(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-1-phenylpyrazolo[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]+	481.21691	214.4
[M+Na]+	503.19885	223.1
[M-H]-	479.20235	224.1
[M+NH4]+	498.24345	218.6
[M+K]+	519.17279	213.5
[M+H-H2O]+	463.20689	201.9
[M+HCOO]-	525.20783	223.0
[M+CH3COO]-	539.22348	221.0
[M+Na-2H]-	501.18430	209.2
[M]+	480.20908	214.8
[M]-	480.21018	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.21691

214.4

[M+Na]+

503.19885

223.1

[M-H]-

479.20235

224.1

[M+NH4]+

498.24345

218.6

[M+K]+

519.17279

213.5

[M+H-H2O]+

463.20689

201.9

[M+HCOO]-

525.20783

223.0

[M+CH3COO]-

539.22348

221.0

[M+Na-2H]-

501.18430

209.2

[M]+

480.20908

214.8

[M]-

480.21018

214.8

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

Chembl85308

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe