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
7
Annotation Hits

1055
References

3985
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.