PubChemLite - Lorpucitinib (C22H28N6O2)

Structural Information

Molecular Formula

SMILES

CC(C)(CNC(=O)CC1=NC2=CN=C3C(=C2N1C4CCC(CC4)CC#N)C=CN3)O

InChI

InChI=1S/C22H28N6O2/c1-22(2,30)13-26-19(29)11-18-27-17-12-25-21-16(8-10-24-21)20(17)28(18)15-5-3-14(4-6-15)7-9-23/h8,10,12,14-15,30H,3-7,11,13H2,1-2H3,(H,24,25)(H,26,29)

InChIKey

NJKMSBSVJSQUBU-UHFFFAOYSA-N

Compound name

2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide

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]+	409.23468	200.6
[M+Na]+	431.21662	209.7
[M+NH4]+	426.26122	201.9
[M+K]+	447.19056	204.5
[M-H]-	407.22012	193.5
[M+Na-2H]-	429.20207	200.1
[M]+	408.22685	198.8
[M]-	408.22795	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.23468

200.6

[M+Na]+

431.21662

209.7

[M+NH4]+

426.26122

201.9

[M+K]+

447.19056

204.5

[M-H]-

407.22012

193.5

[M+Na-2H]-

429.20207

200.1

[M]+

408.22685

198.8

[M]-

408.22795

198.8

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

Lorpucitinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe