| SpectraBase Compound ID | 1TKiITv8JQ |
|---|---|
| InChI | InChI=1S/2C33H37N5O5.C4H6O6/c2*1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;5-1(3(7)8)2(6)4(9)10/h2*3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t2*21-,23-,25-,26+,27+,32-,33+;1-,2-/m111/s1 |
| InChIKey | AYYQJUDESMECLY-QCMZQTNXSA-N |
| Mol Weight | 1317.5 g/mol |
| Molecular Formula | C70H80N10O16 |
| Exact Mass | 1316.575377 g/mol |
Attenuated Total Reflectance Infrared (ATR-IR) Spectrum
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| SpectraBase Spectrum ID | 35fPXlvVahG |
|---|---|
| Name | Dihydroergotamine tartrate salt |
| Source of Sample | Sigma-Aldrich Inc. |
| Catalog Number | D6628 |
| Lot Number | 096K1103 |
| Accessory | DurasamplIR II |
| CAS Registry Number | 5989-77-5 |
| Copyright | Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C70H80N10O16 |
| InChI | InChI=1S/2C33H37N5O5.C4H6O6/c2*1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;5-1(3(7)8)2(6)4(9)10/h2*3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t2*21-,23-,25-,26+,27+,32-,33+;1-,2-/m111/s1 |
| InChIKey | AYYQJUDESMECLY-QCMZQTNXSA-N |
| Instrument Name | Bio-Rad FTS |
| Source of Spectrum | Forensic Spectral Research |
| Synonyms | Bis(5'alpha-benzyl-9,10alpha-dihydro-12'-hydroxy-2'-methylergotaman-3',6',18-trione) (R-(R*,R*))-tartrate |
| Technique | ATR-Neat (DuraSamplIR II) |