| SpectraBase Compound ID | Et5V1RZ9vce |
|---|---|
| InChI | InChI=1S/3C23H36N6O6S/c1-13-11-15-5-3-7-17(18(15)27-12-13)36(34,35)28-16(6-4-9-26-23(24)25)21(31)29-10-8-14(2)20(30)19(29)22(32)33;1-13-10-17(22(32)33)29(19(30)11-13)21(31)16(6-4-8-26-23(24)25)28-36(34,35)18-7-3-5-15-9-14(2)12-27-20(15)18;1-13-9-15-5-3-7-19(20(15)27-11-13)36(34,35)28-16(6-4-8-26-23(24)25)21(31)29-12-18(30)14(2)10-17(29)22(32)33/h3,5,7,13-14,16,19-20,27-28,30H,4,6,8-12H2,1-2H3,(H,32,33)(H4,24,25,26);3,5,7,13-14,16-17,19,27-28,30H,4,6,8-12H2,1-2H3,(H,32,33)(H4,24,25,26);3,5,7,13-14,16-18,27-28,30H,4,6,8-12H2,1-2H3,(H,32,33)(H4,24,25,26) |
| InChIKey | ABCXKDFMVDFAKX-UHFFFAOYSA-N |
| Mol Weight | 524.6 g/mol |
| Molecular Formula | C23H36N6O6S |
| Exact Mass | 524.241704 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | I3BC4nSDXaA |
|---|---|
| Name | Argatroban-M (HO-) isomer 2 MS2 |
| Comments | F: ITMS + c ESI d w Full ms2 525.20 |
| Copyright | Copyright © 2018-2025 Wiley-VCH GmbH. All Rights Reserved. |
| Ion Polarity | P |
| Ionization Type | ESI |
| 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: Metabolite |
| Source of Spectrum | Maurer/Wissenbach/Weber, Saarland University |
| Spectrum Type | ms2 |
| Technique | ITMS |