PubChemLite - Frevecitinib (C22H21N7O2)

Structural Information

Molecular Formula

SMILES

CN1C2=C(N=C(C=C2)C3=C4C=CC=CN4N=C3)N(C1=O)[C@H]5CCCN(C5)C(=O)CC#N

InChI

InChI=1S/C22H21N7O2/c1-26-19-8-7-17(16-13-24-28-12-3-2-6-18(16)28)25-21(19)29(22(26)31)15-5-4-11-27(14-15)20(30)9-10-23/h2-3,6-8,12-13,15H,4-5,9,11,14H2,1H3/t15-/m0/s1

InChIKey

ASOKEXGIQLZRHH-HNNXBMFYSA-N

Compound name

3-[(3S)-3-(1-methyl-2-oxo-5-pyrazolo[1,5-a]pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-3-oxopropanenitrile

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]+	416.18294	197.0
[M+Na]+	438.16488	208.3
[M-H]-	414.16838	198.1
[M+NH4]+	433.20948	202.3
[M+K]+	454.13882	197.8
[M+H-H2O]+	398.17292	177.4
[M+HCOO]-	460.17386	206.6
[M+CH3COO]-	474.18951	202.8
[M+Na-2H]-	436.15033	194.8
[M]+	415.17511	193.1
[M]-	415.17621	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.18294

197.0

[M+Na]+

438.16488

208.3

[M-H]-

414.16838

198.1

[M+NH4]+

433.20948

202.3

[M+K]+

454.13882

197.8

[M+H-H2O]+

398.17292

177.4

[M+HCOO]-

460.17386

206.6

[M+CH3COO]-

474.18951

202.8

[M+Na-2H]-

436.15033

194.8

[M]+

415.17511

193.1

[M]-

415.17621

193.1

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

Frevecitinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe