| SpectraBase Spectrum ID |
803LkGYoLo |
| Name |
Montelukast MS2 |
| Comments |
F: ITMS + c ESI d w Full ms2 587.10 |
| Copyright |
Copyright © 2018-2025 Wiley-VCH GmbH. All Rights Reserved. |
| 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+ |
| InChIKey |
UCHDWCPVSPXUMX-XNTDXEJSSA-N |
| Ion Polarity |
P |
| Ionization Type |
ESI |
| SMILES |
OC(CC1(CSC(CCC=2C(C(C)(O)C)=CC=CC2)C=2C=C(\C=C\C=3C=CC=4C(=CC(=CC4)Cl)N3)C=CC2)CC1)=O |
| Sample Comments |
The MWW Reference Handbook and associated table are attached to Record #1, under the Attachments tab. Refer to these references for the sample preparation procedure and abbreviations, as well as other relevant information pertaining to this database. |
| Sample Description |
Analyte Type: Parent |
| Source of Spectrum |
Maurer/Wissenbach/Weber, Saarland University |
| Spectrum Type |
ms2 |
| Technique |
ITMS |
