Dataset
Bosentan
Chemical Info
InChI | InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) |
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SMILES | COC1=CC=CC=C1OC1=C(OCCO)N=C(N=C1NS(=O)(=O)C1=CC=C(C=C1)C(C)(C)C)C1=NC=CC=N1 |
InChI Key | GJPICJJJRGTNOD-UHFFFAOYSA-N |
Molecular Formula | C27H29N5O6S |
Exact Mass | 551.184 g/mol |
Data and Resources
Metadata Information
Field | Value |
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DOI | |
License URL | |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-CASMI_2016-SM851552 |
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Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T12:42:25.487205 |
MetadataModified | 2024-01-11T12:42:25.636349 |
MetadataPublished | 2016-12-12 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |