CID 16220172

Ivacaftor

Structural Information

Molecular Formula
C24H28N2O3
SMILES
CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)C
InChI
InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
InChIKey
PURKAOJPTOLRMP-UHFFFAOYSA-N
Compound name
N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-1H-quinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1031
References

4665
Patents

392.21 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.21728 198.3
[M+Na]+ 415.19922 205.3
[M-H]- 391.20272 202.4
[M+NH4]+ 410.24382 208.2
[M+K]+ 431.17316 199.8
[M+H-H2O]+ 375.20726 190.3
[M+HCOO]- 437.20820 212.1
[M+CH3COO]- 451.22385 223.3
[M+Na-2H]- 413.18467 201.3
[M]+ 392.20945 198.7
[M]- 392.21055 198.7
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