Metabolite Hydroxy-roxadustat

Name

Hydroxy-roxadustat

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 368.345
Monoisotopic: 368.100836243

Chemical Formula

C₁₉H₁₆N₂O₆

InChI Key

OTJRMTRWRALYAL-UHFFFAOYSA-N

InChI

InChI=1S/C19H16N2O6/c1-10-13-8-11(27-15-5-3-2-4-14(15)22)6-7-12(13)18(25)17(21-10)19(26)20-9-16(23)24/h2-8,22,25H,9H2,1H3,(H,20,26)(H,23,24)

IUPAC Name

2-{[4-hydroxy-7-(2-hydroxyphenoxy)-1-methylisoquinolin-3-yl]formamido}acetic acid

SMILES

CC1=NC(C(=O)NCC(O)=O)=C(O)C2=C1C=C(OC1=C(O)C=CC=C1)C=C2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kf-0193000000-146101cd04bb905cd042
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-2192000000-9670d98b9f65ad2f9a68
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0191000000-80b701ed5a28c1fa6ff6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kf-1094000000-46401fa6ba63efb30d79
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08mi-3392000000-75fa1ee993314f000805
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-016s-5392000000-65327bd03aeaf2a5598e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	179.73181	predicted	DeepCCS 1.0 (2019)
[M+H]+	182.08983	predicted	DeepCCS 1.0 (2019)
[M+Na]+	188.96278	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties