CID 118115473

Ritlecitinib

Structural Information

Molecular Formula
C15H19N5O
SMILES
C[C@H]1CC[C@H](CN1C(=O)C=C)NC2=NC=NC3=C2C=CN3
InChI
InChI=1S/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/m0/s1
InChIKey
CBRJPFGIXUFMTM-WDEREUQCSA-N
Compound name
1-[(2S,5R)-2-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

27
References

647
Patents

285.15897 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.16625 168.5
[M+Na]+ 308.14819 175.7
[M-H]- 284.15169 169.4
[M+NH4]+ 303.19279 180.5
[M+K]+ 324.12213 169.6
[M+H-H2O]+ 268.15623 158.5
[M+HCOO]- 330.15717 184.0
[M+CH3COO]- 344.17282 177.7
[M+Na-2H]- 306.13364 171.0
[M]+ 285.15842 164.7
[M]- 285.15952 164.7
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