CID 25126798

Ruxolitinib

Structural Information

Molecular Formula
C17H18N6
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

compound 2d structure
7
Annotation Hits

1848
References

29040
Patents

306.1593 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.16658 167.2
[M+Na]+ 329.14852 176.1
[M-H]- 305.15202 167.7
[M+NH4]+ 324.19312 177.9
[M+K]+ 345.12246 168.2
[M+H-H2O]+ 289.15656 148.6
[M+HCOO]- 351.15750 179.6
[M+CH3COO]- 365.17315 174.8
[M+Na-2H]- 327.13397 165.3
[M]+ 306.15875 160.1
[M]- 306.15985 160.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe