CID 59422203

Decernotinib

Structural Information

Molecular Formula
C18H19F3N6O
SMILES
CC[C@](C)(C(=O)NCC(F)(F)F)NC1=NC(=NC=C1)C2=CNC3=C2C=CC=N3
InChI
InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1
InChIKey
ASUGUQWIHMTFJL-QGZVFWFLSA-N
Compound name
(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

26
References

1498
Patents

392.15726 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.16454 180.8
[M+Na]+ 415.14648 188.0
[M+NH4]+ 410.19108 182.9
[M+K]+ 431.12042 186.4
[M-H]- 391.14998 177.1
[M+Na-2H]- 413.13193 185.1
[M]+ 392.15671 180.2
[M]- 392.15781 180.2
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