CID 44631938

Oclacitinib

Structural Information

Molecular Formula
C15H23N5O2S
SMILES
CNS(=O)(=O)CC1CCC(CC1)N(C)C2=NC=NC3=C2C=CN3
InChI
InChI=1S/C15H23N5O2S/c1-16-23(21,22)9-11-3-5-12(6-4-11)20(2)15-13-7-8-17-14(13)18-10-19-15/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,17,18,19)
InChIKey
HJWLJNBZVZDLAQ-UHFFFAOYSA-N
Compound name
N-methyl-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

91
References

3088
Patents

337.15726 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.16454 174.2
[M+Na]+ 360.14648 183.3
[M+NH4]+ 355.19108 180.2
[M+K]+ 376.12042 178.7
[M-H]- 336.14998 176.0
[M+Na-2H]- 358.13193 179.3
[M]+ 337.15671 176.1
[M]- 337.15781 176.1
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