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

51
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 170.9
[M+Na]+ 344.15942 179.5
[M-H]- 320.16292 171.5
[M+NH4]+ 339.20402 180.8
[M+K]+ 360.13336 171.8
[M+H-H2O]+ 304.16746 152.6
[M+HCOO]- 366.16840 183.7
[M+CH3COO]- 380.18405 178.0
[M+Na-2H]- 342.14487 168.5
[M]+ 321.16965 162.8
[M]- 321.17075 162.8
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