PB-22 N-pentanoic acid-3-carboxyindole metabolite

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Systematic / IUPAC Name: 1-(4-Carboxybutyl)indole-3-carboxylic acid

ID: Reference8493

Other Names: 3-Carboxy-1H-indole-1-pentanoic acid

Formula: C14H15NO4

Class: Drugs of Abuse/Illegal Drugs Sports Doping Drugs

Spectral Data

PB-22 N-pentanoic acid-3-carboxyindole metabolite mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion with FAIMS
No. of Spectral Trees 1
No. of Spectra 310
Tandem Spectra MS1, MS2, MS3
Ionization Methods NSI
Analyzers FT
Last Modification 1/16/2019 8:22:00 AM
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Identificators

InChI InChI=1S/C14H15NO4/c16-13(17)7-3-4-8-15-9-11(14(18)19)10-5-1-2-6-12(10)15/h1-2,5-6,9H,3-4,7-8H2,(H,16,17)(H,18,19)
InChI Key VCBRLAVKGLDFSD-UHFFFAOYSA-N
Canonical SMILES C1=CC=C2C(=C1)C(=CN2CCCCC(=O)O)C(=O)O
CAS 1630022955
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Other Names 3-Carboxy-1H-indole-1-pentanoic acid

In Other Databases

PubChem 124518727
ChemSpider 29341624
Cayman 14565