CID 44231134

Ilunocitinib

Structural Information

Molecular Formula
C17H17N7O2S
SMILES
C1CC1S(=O)(=O)N2CC(C2)(CC#N)N3C=C(C=N3)C4=C5C=CNC5=NC=N4
InChI
InChI=1S/C17H17N7O2S/c18-5-4-17(9-23(10-17)27(25,26)13-1-2-13)24-8-12(7-22-24)15-14-3-6-19-16(14)21-11-20-15/h3,6-8,11,13H,1-2,4,9-10H2,(H,19,20,21)
InChIKey
RVOUEXFKIYNODQ-UHFFFAOYSA-N
Compound name
2-[1-cyclopropylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

56
Patents

383.11646 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.12374 182.4
[M+Na]+ 406.10568 191.8
[M+NH4]+ 401.15028 183.1
[M+K]+ 422.07962 186.5
[M-H]- 382.10918 181.0
[M+Na-2H]- 404.09113 187.1
[M]+ 383.11591 183.0
[M]- 383.11701 183.0
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