CID 25027804

Pmid25666693-compound-105

Structural Information

Molecular Formula
C20H18Cl2F3N3O3
SMILES
C1CN(CC=C1C2=C(C=C(C=N2)[C@@H](CO)O)Cl)C(=O)NC3=CC(=C(C=C3)C(F)(F)F)Cl
InChI
InChI=1S/C20H18Cl2F3N3O3/c21-15-8-13(1-2-14(15)20(23,24)25)27-19(31)28-5-3-11(4-6-28)18-16(22)7-12(9-26-18)17(30)10-29/h1-3,7-9,17,29-30H,4-6,10H2,(H,27,31)/t17-/m1/s1
InChIKey
CJDYNMVVGNTWLD-QGZVFWFLSA-N
Compound name
4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]pyridin-2-yl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

475.06772 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.07500 199.5
[M+Na]+ 498.05694 208.7
[M+NH4]+ 493.10154 202.3
[M+K]+ 514.03088 203.9
[M-H]- 474.06044 197.9
[M+Na-2H]- 496.04239 203.4
[M]+ 475.06717 200.4
[M]- 475.06827 200.4
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