AB-PINACA pentanoic acid metabolite

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Systematic / IUPAC Name: 5-{3-[(1-Amino-3-methyl-1-oxo-2-butanyl)carbamoyl]-1H-indazol-1-yl}pentanoic acid

ID: Reference4947

Other Names: 1H-Indazole-1-pentanoic acid, 3-({[1-(aminocarbonyl)-2-methylpropyl]amino}carbonyl)-

Formula: C18H24N4O4

Class: Drugs of Abuse/Illegal Drugs Sports Doping Drugs

Spectral Data

AB-PINACA pentanoic acid 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 ; Q Exactive Orbitrap
No. of Spectral Trees 2
No. of Spectra 553
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods ESI; NSI
Analyzers FT
Last Modification 1/8/2019 8:06:29 AM
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Identificators

InChI InChI=1S/C18H24N4O4/c1-11(2)15(17(19)25)20-18(26)16-12-7-3-4-8-13(12)22(21-16)10-6-5-9-14(23)24/h3-4,7-8,11,15H,5-6,9-10H2,1-2H3,(H2,19,25)(H,20,26)(H,23,24)
InChI Key QNEBIXFSJOHXCK-UHFFFAOYSA-N
Canonical SMILES CC(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CCCCC(=O)O
CAS 1879029932
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Other Names 1H-Indazole-1-pentanoic acid, 3-({[1-(aminocarbonyl)-2-methylpropyl]amino}carbonyl)-

In Other Databases

PubChem 102334107
ChemSpider 29763742