CID 86345880

Eltanexor

Structural Information

Molecular Formula
C17H10F6N6O
SMILES
C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C2=NN(C=N2)/C=C(\C3=CN=CN=C3)/C(=O)N
InChI
InChI=1S/C17H10F6N6O/c18-16(19,20)11-1-9(2-12(3-11)17(21,22)23)15-27-8-29(28-15)6-13(14(24)30)10-4-25-7-26-5-10/h1-8H,(H2,24,30)/b13-6+
InChIKey
JFBAVWVBLRIWHM-AWNIVKPZSA-N
Compound name
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

619
Patents

428.08203 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.08931 182.4
[M+Na]+ 451.07125 186.7
[M+NH4]+ 446.11585 181.6
[M+K]+ 467.04519 186.1
[M-H]- 427.07475 175.9
[M+Na-2H]- 449.05670 184.5
[M]+ 428.08148 180.5
[M]- 428.08258 180.5
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