PubChemLite - Filgotinib (C21H23N5O3S)

Structural Information

Molecular Formula

SMILES

C1CC1C(=O)NC2=NN3C(=N2)C=CC=C3C4=CC=C(C=C4)CN5CCS(=O)(=O)CC5

InChI

InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)

InChIKey

RIJLVEAXPNLDTC-UHFFFAOYSA-N

Compound name

N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

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]+	426.15944	202.6
[M+Na]+	448.14138	212.2
[M-H]-	424.14488	210.9
[M+NH4]+	443.18598	207.0
[M+K]+	464.11532	204.9
[M+H-H2O]+	408.14942	193.2
[M+HCOO]-	470.15036	215.1
[M+CH3COO]-	484.16601	210.2
[M+Na-2H]-	446.12683	203.2
[M]+	425.15161	206.0
[M]-	425.15271	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.15944

202.6

[M+Na]+

448.14138

212.2

[M-H]-

424.14488

210.9

[M+NH4]+

443.18598

207.0

[M+K]+

464.11532

204.9

[M+H-H2O]+

408.14942

193.2

[M+HCOO]-

470.15036

215.1

[M+CH3COO]-

484.16601

210.2

[M+Na-2H]-

446.12683

203.2

[M]+

425.15161

206.0

[M]-

425.15271

206.0

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

Filgotinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe