PubChemLite - Itacitinib (C26H23F4N9O)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1N2CC(C2)(CC#N)N3C=C(C=N3)C4=C5C=CNC5=NC=N4)C(=O)C6=C(C(=NC=C6)C(F)(F)F)F

InChI

InChI=1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35)

InChIKey

KTBSXLIQKWEBRB-UHFFFAOYSA-N

Compound name

2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

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]+	554.20345	217.1
[M+Na]+	576.18539	222.9
[M+NH4]+	571.22999	213.4
[M+K]+	592.15933	217.6
[M-H]-	552.18889	206.5
[M+Na-2H]-	574.17084	216.8
[M]+	553.19562	213.2
[M]-	553.19672	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.20345

217.1

[M+Na]+

576.18539

222.9

[M+NH4]+

571.22999

213.4

[M+K]+

592.15933

217.6

[M-H]-

552.18889

206.5

[M+Na-2H]-

574.17084

216.8

[M]+

553.19562

213.2

[M]-

553.19672

213.2

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

Itacitinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe