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
4
Annotation Hits

0
References

57
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 189.0
[M+Na]+ 406.10568 203.3
[M-H]- 382.10918 193.1
[M+NH4]+ 401.15028 189.3
[M+K]+ 422.07962 196.9
[M+H-H2O]+ 366.11372 171.9
[M+HCOO]- 428.11466 197.0
[M+CH3COO]- 442.13031 196.2
[M+Na-2H]- 404.09113 189.5
[M]+ 383.11591 196.7
[M]- 383.11701 196.7
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