Metabolite Finerenone M3 Metabolite

Name

Finerenone M3 Metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

YR4K8UH3WV

CAS number

Not Available

Weight

Average: 406.398
Monoisotopic: 406.127719696

Chemical Formula

C₂₁H₁₈N₄O₅

InChI Key

OUGSOXLZLRIDHA-UHFFFAOYSA-N

InChI

InChI=1S/C21H18N4O5/c1-4-30-20-17-16(12-6-5-11(8-22)7-14(12)29-3)15(19(23)26)10(2)25-18(17)13(9-24-20)21(27)28/h5-7,9H,4H2,1-3H3,(H2,23,26)(H,27,28)

IUPAC Name

3-carbamoyl-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2-methyl-1,6-naphthyridine-8-carboxylic acid

SMILES

CCOC1=NC=C(C(O)=O)C2=NC(C)=C(C(N)=O)C(C3=CC=C(C=C3OC)C#N)=C12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0009300000-886770b221a6120e7348
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0009000000-91b79570c77808662835
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0008900000-373d9b80a0fd5a7b9afe
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a5j-0039000000-6ea65a6928b33bf6a19a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0931-0009100000-d31a1ba4409932a3ad2d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00l5-3009000000-3d741bc0cb262f9f996d

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	197.32779	predicted	DeepCCS 1.0 (2019)
[M+H]+	199.72336	predicted	DeepCCS 1.0 (2019)
[M+Na]+	205.85596	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties