PubChemLite - Ruxolitinib (C17H18N6)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)[C@@H](CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3

InChI

InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1

InChIKey

HFNKQEVNSGCOJV-OAHLLOKOSA-N

Compound name

(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

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]+	307.16658	172.9
[M+Na]+	329.14852	184.2
[M+NH4]+	324.19312	176.2
[M+K]+	345.12246	179.7
[M-H]-	305.15202	167.7
[M+Na-2H]-	327.13397	176.4
[M]+	306.15875	172.1
[M]-	306.15985	172.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

307.16658

172.9

[M+Na]+

329.14852

184.2

[M+NH4]+

324.19312

176.2

[M+K]+

345.12246

179.7

[M-H]-

305.15202

167.7

[M+Na-2H]-

327.13397

176.4

[M]+

306.15875

172.1

[M]-

306.15985

172.1

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

Ruxolitinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe