CID 71533696

Decoglurant

Structural Information

Molecular Formula
C21H11F6N5
SMILES
C1=CC(=CC=C1C2=NC3=C(C=NN3C(=C2)C(F)(F)F)C#CC4=CN=C(C=C4)N)C(F)(F)F
InChI
InChI=1S/C21H11F6N5/c22-20(23,24)15-6-4-13(5-7-15)16-9-17(21(25,26)27)32-19(31-16)14(11-30-32)3-1-12-2-8-18(28)29-10-12/h2,4-11H,(H2,28,29)
InChIKey
DMJHZVARRXJSEG-UHFFFAOYSA-N
Compound name
5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

125
Patents

447.09186 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.09914 201.6
[M+Na]+ 470.08108 214.0
[M-H]- 446.08458 196.2
[M+NH4]+ 465.12568 205.4
[M+K]+ 486.05502 202.2
[M+H-H2O]+ 430.08912 179.3
[M+HCOO]- 492.09006 206.2
[M+CH3COO]- 506.10571 205.8
[M+Na-2H]- 468.06653 201.0
[M]+ 447.09131 189.2
[M]- 447.09241 189.2
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