Metabolite M1 (hydroxymethyl-ivacaftor)

Name

M1 (hydroxymethyl-ivacaftor)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 394.471
Monoisotopic: 394.189257325

Chemical Formula

C₂₃H₂₆N₂O₄

InChI Key

SXPAVEILTHBMEQ-UHFFFAOYSA-N

InChI

InChI=1S/C23H26N2O4/c1-22(2,3)15-10-16(23(4,5)29)19(26)11-18(15)25-21(28)14-12-24-17-9-7-6-8-13(17)20(14)27/h6-12,26,29H,1-5H3,(H,24,27)(H,25,28)

IUPAC Name

N-[2-tert-butyl-5-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

SMILES

CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00fr-2908000000-8e7ef457319ae14b34e5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0109000000-2f6494e14ab6a15886ca
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002f-0509000000-978a810f6f74b0b21b9b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0709000000-cc46cbe5e0b04def7f7d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kf-2972000000-a9dbb4c26e047964e8ba
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0509000000-d437abf8346ed6ab8a51

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	196.62529	predicted	DeepCCS 1.0 (2019)
[M+H]+	198.98329	predicted	DeepCCS 1.0 (2019)
[M+Na]+	205.9135	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties