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]+	307.166576	167.2
[M+Na]+	329.148518	176.1
[M-H]-	305.152024	167.7
[M+NH4]+	324.193123	177.9
[M+K]+	345.122458	168.2
[M+H-H2O]+	289.156560	148.6
[M+HCOO]-	351.157501	179.6
[M+CH3COO]-	365.173151	174.8
[M+Na-2H]-	327.133966	165.3
[M]+	306.15875142	160.1
[M]-	306.15984858	160.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

307.166576

167.2

[M+Na]+

329.148518

176.1

[M-H]-

305.152024

167.7

[M+NH4]+

324.193123

177.9

[M+K]+

345.122458

168.2

[M+H-H2O]+

289.156560

148.6

[M+HCOO]-

351.157501

179.6

[M+CH3COO]-

365.173151

174.8

[M+Na-2H]-

327.133966

165.3

[M]+

306.15875142

160.1

[M]-

306.15984858

160.1

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