CID 9926791

Tofacitinib

Structural Information

Molecular Formula
C16H20N6O
SMILES
C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N
InChI
InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
InChIKey
UJLAWZDWDVHWOW-YPMHNXCESA-N
Compound name
3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

2067
References

24050
Patents

312.16986 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.17714 171.9
[M+Na]+ 335.15908 179.7
[M-H]- 311.16258 171.7
[M+NH4]+ 330.20368 181.3
[M+K]+ 351.13302 173.7
[M+H-H2O]+ 295.16712 154.3
[M+HCOO]- 357.16806 183.6
[M+CH3COO]- 371.18371 179.1
[M+Na-2H]- 333.14453 172.8
[M]+ 312.16931 164.6
[M]- 312.17041 164.6
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