Pregabalin

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Systematic / IUPAC Name: (3S)-3-(Aminomethyl)-5-methylhexanoic acid

ID: Reference2362

Other Names: 3-Isobutyl gaba;
(S)-3-(Aminomethyl)-5-methylhexanoic acid;
Pregablin;
Hexanoic acid, 3-(aminomethyl)-5-methyl-, (S)-;
Hexanoic acid, 3-(aminomethyl)-5-methyl-, (3S)- ; more

Formula: C8H17NO2

Class: Therapeutics/Prescription Drugs Drugs of Abuse/Illegal Drugs

Spectral Data

Pregabalin 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 Q Exactive Orbitrap; Q Exactive Plus Orbitrap
No. of Spectral Trees 2
No. of Spectra 101
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 3/3/2015 2:07:10 PM
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Identificators

InChI InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1
InChI Key AYXYPKUFHZROOJ-ZETCQYMHSA-N
Canonical SMILES CC(C)CC(CC(=O)O)CN
CAS 148553508
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Other Names 3-Isobutyl gaba;
(S)-3-(Aminomethyl)-5-methylhexanoic acid;
Pregablin;
Hexanoic acid, 3-(aminomethyl)-5-methyl-, (S)-;
Hexanoic acid, 3-(aminomethyl)-5-methyl-, (3S)-;
S-(+)-3-Isobutylgaba;
(S)-3-Isobutyl gaba;
(S)-3-Aminomethyl-5-methylhexanoic acid;
(S)-(+)-3-Aminomethyl-5-methylhexanoic acid

In Other Databases

DrugBank DB00230
ChemSpider 4589156
HMDb HMDB14375
PubChem 5486971
Wikipedia Pregabalin
ChemIDPlus 148553508
ChEBI CHEBI:64356
KEGG D02716