Misoprostol acid

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Systematic / IUPAC Name: (11α,13E)-11,16-Dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid

ID: Reference7585

Other Names: 15-Deoxy-16-hydroxy-16-methylprostaglandin E1;
7-{(1R,2R,3R)-3-Hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl}heptanoic acid ;
7-{(1R,2R,3R)-3-Hydroxy-2-[(1E)-4-hydroxy-4-methyloct-1-en-1-yl]-5-oxocyclopentyl}heptanoic acid ;
9-Oxo-11α,16-dihydroxy-16-methyl-prost-13E-en-1-oic acid;
Prost-13-en-1-oicacid, 11,16-dihydroxy-16-methyl-9-oxo-, (11a,13E)-

Formula: C21H36O5

Class: Therapeutics/Prescription Drugs

Spectral Data

Misoprostol acid 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
No. of Spectral Trees 1
No. of Spectra 68
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 3/20/2018 8:57:12 AM
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Identificators

InChI InChI=1S/C21H36O5/c1-3-4-13-21(2,26)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h9,11,16-17,19,23,26H,3-8,10,12-15H2,1-2H3,(H,24,25)/b11-9+/t16-,17-,19-,21?/m1/s1
InChI Key CNWGPXZGIIOYDL-MKYGPDKMSA-N
Canonical SMILES CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O
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Other Names 15-Deoxy-16-hydroxy-16-methylprostaglandin E1;
7-{(1R,2R,3R)-3-Hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl}heptanoic acid ;
7-{(1R,2R,3R)-3-Hydroxy-2-[(1E)-4-hydroxy-4-methyloct-1-en-1-yl]-5-oxocyclopentyl}heptanoic acid ;
9-Oxo-11α,16-dihydroxy-16-methyl-prost-13E-en-1-oic acid;
Prost-13-en-1-oicacid, 11,16-dihydroxy-16-methyl-9-oxo-, (11a,13E)-

In Other Databases

PubChem 6436406
ChemSpider 4941043
ChEMBL CHEMBL1201377
ChemIDPlus 066792312