CID 121427554

Rovadicitinib

Structural Information

Molecular Formula
C17H19N7
SMILES
C1CCC(C1)[C@@H](CC#N)N2C=C(C(=N2)N)C3=C4C=CNC4=NC=N3
InChI
InChI=1S/C17H19N7/c18-7-5-14(11-3-1-2-4-11)24-9-13(16(19)23-24)15-12-6-8-20-17(12)22-10-21-15/h6,8-11,14H,1-5H2,(H2,19,23)(H,20,21,22)/t14-/m1/s1
InChIKey
ZGENDZDSLYKCSI-CQSZACIVSA-N
Compound name
(3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

44
Patents

321.1702 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.17748 176.4
[M+Na]+ 344.15942 186.6
[M+NH4]+ 339.20402 179.1
[M+K]+ 360.13336 182.9
[M-H]- 320.16292 171.3
[M+Na-2H]- 342.14487 179.1
[M]+ 321.16965 175.3
[M]- 321.17075 175.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe