CID 71727581

Ravoxertinib

Structural Information

Molecular Formula
C21H18ClFN6O2
SMILES
CN1C(=CC=N1)NC2=NC=CC(=N2)C3=CC(=O)N(C=C3)[C@H](CO)C4=CC(=C(C=C4)Cl)F
InChI
InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1
InChIKey
RZUOCXOYPYGSKL-GOSISDBHSA-N
Compound name
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

17
References

2050
Patents

440.1164 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.12368 202.4
[M+Na]+ 463.10562 218.0
[M+NH4]+ 458.15022 206.5
[M+K]+ 479.07956 212.6
[M-H]- 439.10912 206.0
[M+Na-2H]- 461.09107 211.4
[M]+ 440.11585 205.7
[M]- 440.11695 205.7
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