PubChemLite - Ccr1 antagonist 8 (C22H18FN5O3S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=NC=CC(=C1)C2(CC2)NC(=O)C3=CN=CC4=C3C=NN4C5=CC=C(C=C5)F

InChI

InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29)

InChIKey

PXQATVYJKMMHAU-UHFFFAOYSA-N

Compound name

1-(4-fluorophenyl)-N-[1-(2-methylsulfonylpyridin-4-yl)cyclopropyl]pyrazolo[3,4-c]pyridine-4-carboxamide

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]+	452.11873	207.4
[M+Na]+	474.10067	222.7
[M+NH4]+	469.14527	214.2
[M+K]+	490.07461	215.5
[M-H]-	450.10417	217.6
[M+Na-2H]-	472.08612	219.5
[M]+	451.11090	214.1
[M]-	451.11200	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.11873

207.4

[M+Na]+

474.10067

222.7

[M+NH4]+

469.14527

214.2

[M+K]+

490.07461

215.5

[M-H]-

450.10417

217.6

[M+Na-2H]-

472.08612

219.5

[M]+

451.11090

214.1

[M]-

451.11200

214.1

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

Ccr1 antagonist 8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe