CID 58442344

Icenticaftor

Structural Information

Molecular Formula
C12H13F6N3O3
SMILES
C[C@](CNC(=O)C1=C(C=C(C(=N1)OC)C(F)(F)F)N)(C(F)(F)F)O
InChI
InChI=1S/C12H13F6N3O3/c1-10(23,12(16,17)18)4-20-8(22)7-6(19)3-5(11(13,14)15)9(21-7)24-2/h3,23H,4,19H2,1-2H3,(H,20,22)/t10-/m0/s1
InChIKey
USHQRIKZLHNPQR-JTQLQIEISA-N
Compound name
3-amino-6-methoxy-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-5-(trifluoromethyl)pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

515
Patents

361.08612 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.09340 174.6
[M+Na]+ 384.07534 182.6
[M-H]- 360.07884 168.1
[M+NH4]+ 379.11994 184.7
[M+K]+ 400.04928 179.3
[M+H-H2O]+ 344.08338 163.4
[M+HCOO]- 406.08432 185.3
[M+CH3COO]- 420.09997 215.9
[M+Na-2H]- 382.06079 176.6
[M]+ 361.08557 166.2
[M]- 361.08667 166.2
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