CID 132189640

Navocaftor

Structural Information

Molecular Formula
C15H11F3N4O5S
SMILES
C1=CC(=CC=C1OC(F)(F)F)S(=O)(=O)C2=CC(=C(N=C2)C3=NN=C(O3)CO)N
InChI
InChI=1S/C15H11F3N4O5S/c16-15(17,18)27-8-1-3-9(4-2-8)28(24,25)10-5-11(19)13(20-6-10)14-22-21-12(7-23)26-14/h1-6,23H,7,19H2
InChIKey
WOXOLLSAICIZNO-UHFFFAOYSA-N
Compound name
[5-[3-amino-5-[4-(trifluoromethoxy)phenyl]sulfonylpyridin-2-yl]-1,3,4-oxadiazol-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

251
Patents

416.04022 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.04750 189.0
[M+Na]+ 439.02944 199.4
[M-H]- 415.03294 191.7
[M+NH4]+ 434.07404 195.0
[M+K]+ 455.00338 194.7
[M+H-H2O]+ 399.03748 178.0
[M+HCOO]- 461.03842 199.4
[M+CH3COO]- 475.05407 217.3
[M+Na-2H]- 437.01489 191.6
[M]+ 416.03967 190.3
[M]- 416.04077 190.3
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