Acamprosate

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Systematic / IUPAC Name: 3-Acetamido-1-propanesulfonic acid

ID: Reference986

Other Names: 3-Acetamidopropane-1-sulfonic acid;
3-(Acetylamino)propanesulphonic acid;
1-Propanesulfonic acid, 3-(acetylamino)-;
Campral;
N-Acetylhomotaurine

Formula: C5H11NO4S

Class: Therapeutics/Prescription Drugs

Spectral Data

Acamprosate 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 LTQ Orbitrap XL; Q Exactive Plus Orbitrap
No. of Spectral Trees 3
No. of Spectra 160
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 11/24/2014 2:03:41 PM
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Identificators

InChI InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)
InChI Key AFCGFAGUEYAMAO-UHFFFAOYSA-N
Canonical SMILES CC(=O)NCCCS(=O)(=O)O
CAS 77337769
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Other Names 3-Acetamidopropane-1-sulfonic acid;
3-(Acetylamino)propanesulphonic acid;
1-Propanesulfonic acid, 3-(acetylamino)-;
Campral;
N-Acetylhomotaurine

In Other Databases

ChemSpider 64300
HMDb HMDB14797
KEGG D02780; D07058
PubChem 71158
DrugBank APRD00661
Wikipedia Acamprosate
ChEMBL CHEMBL1201293
ChemIDPlus 077337769; 077337736; 077337703; 077337714; 077337725
ChEBI CHEBI:51041