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Systematic / IUPAC Name: {1-[({(1R)-1-{3-[(E)-2-(7-Chloro-2-quinolinyl)vinyl]phenyl}-3-[2-(2-hydroxy-2-propanyl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetic acid

ID: Reference4987

Other Names: Lukotas;
Molly;
Monocast;
Monteflo;
Montelukastum ; more

Formula: C35H36ClNO3S

Class: Therapeutics/Prescription Drugs Sports Doping Drugs

Spectral Data

Montelukast 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 Lumos
No. of Spectral Trees 1
No. of Spectra 947
Tandem Spectra MS1, MS2, MS3
Ionization Methods ESI
Analyzers FT
Last Modification 6/6/2016 10:05:04 AM
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Identificators

InChI InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1
InChI Key UCHDWCPVSPXUMX-TZIWLTJVSA-N
Canonical SMILES CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O
CAS 158966928
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Other Names Lukotas;
Molly;
Monocast;
Monteflo;
Montelukastum;
Montene;
Singulair;
Surfair;
Telumantes;
Ventek;
Ventilar;
Xalar;
Zespira;
{1-[({(1R)-1-{3-[(E)-2-(7-Chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetic acid;
1-{[((1R)-1-{3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl}-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl)thio]methyl}cyclopropaneacetic acid ;
2-[1-({[(1R)-1-{3-[(E)-2-(7-Chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetic acid;
Cyclopropaneacetic acid, 1-{[((1R)-1-{3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl}-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl)thio]methyl}- ;
Cyclopropaneacetic acid, 1-{[(1-{3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl}-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl)thio]methyl}-, (R-(E))- ;
Cyclopropaneaceticacid,1-{[((1R)-1-{3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl}-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl)thio]methyl}-

In Other Databases

ChemIDPlus 151767021; 158966928
ChemSpider 4444507
Wikipedia Montelukast
DrugBank DB00471
KEGG C07482; D00529; D08229
ChEBI CHEBI:50730
PubChem 5281040
HMDb HMDB14614
ChEMBL CHEMBL787