CID 139030979

Tebideutorexant

Structural Information

Molecular Formula
C23H18F4N4O2
SMILES
[2H]C1([C@@H]2C[C@H](N1C(=O)C3=C(C(=CC=C3)F)C4=NC=CC=N4)[C@@H](C2)OC5=NC=C(C=C5)C(F)(F)F)[2H]
InChI
InChI=1S/C23H18F4N4O2/c24-16-4-1-3-15(20(16)21-28-7-2-8-29-21)22(32)31-12-13-9-17(31)18(10-13)33-19-6-5-14(11-30-19)23(25,26)27/h1-8,11,13,17-18H,9-10,12H2/t13-,17+,18-/m1/s1/i12D2
InChIKey
HUKWIAXQBOHZIX-USKNZQBOSA-N
Compound name
[(1S,4R,6R)-3,3-dideuterio-6-[5-(trifluoromethyl)pyridin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

61
Patents

460.14914 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.15642 205.5
[M+Na]+ 483.13836 214.0
[M+NH4]+ 478.18296 209.4
[M+K]+ 499.11230 210.0
[M-H]- 459.14186 203.1
[M+Na-2H]- 481.12381 209.1
[M]+ 460.14859 205.8
[M]- 460.14969 205.8
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