PubChemLite - Chembl4529299 (C31H33F2N9O)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCC2=NN(N=N2)CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O)C(C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C31H33F2N9O/c32-26-11-12-27(28(33)19-26)31(43,20-41-23-34-22-35-41)21-42-37-29(36-38-42)13-14-39-15-17-40(18-16-39)30(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-12,19,22-23,30,43H,13-18,20-21H2

InChIKey

HAZIZFDYWXLPPH-UHFFFAOYSA-N

Compound name

1-[5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]tetrazol-2-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

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]+	586.28488	229.8
[M+Na]+	608.26682	233.6
[M-H]-	584.27032	233.7
[M+NH4]+	603.31142	222.1
[M+K]+	624.24076	222.2
[M+H-H2O]+	568.27486	211.6
[M+HCOO]-	630.27580	233.0
[M+CH3COO]-	644.29145	231.2
[M+Na-2H]-	606.25227	225.9
[M]+	585.27705	225.1
[M]-	585.27815	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.28488

229.8

[M+Na]+

608.26682

233.6

[M-H]-

584.27032

233.7

[M+NH4]+

603.31142

222.1

[M+K]+

624.24076

222.2

[M+H-H2O]+

568.27486

211.6

[M+HCOO]-

630.27580

233.0

[M+CH3COO]-

644.29145

231.2

[M+Na-2H]-

606.25227

225.9

[M]+

585.27705

225.1

[M]-

585.27815

225.1

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

Chembl4529299

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe