| SpectraBase Compound ID | 85AqYG9vn2i |
|---|---|
| InChI | InChI=1S/C33H39N5O4/c1-21(35-33(42)27-16-15-23-11-7-8-14-26(23)36-27)32(41)37-28(17-22-9-3-2-4-10-22)30(39)20-38-19-25-13-6-5-12-24(25)18-29(38)31(34)40/h2-4,7-11,14-16,21,24-25,28-30,39H,1,5-6,12-13,17-20H2,(H3-,34,35,37,40,41,42)/p+1/t21?,24?,25?,28?,29-,30?/m0/s1 |
| InChIKey | VIYFNHCDONLKBU-MCWURDBHSA-O |
| Mol Weight | 570.7 g/mol |
| Molecular Formula | C33H40N5O4 |
| Exact Mass | 570.30803 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | tL0oXlESye |
|---|---|
| Name | Saquinavir MS3_1 |
| Comments | F: ITMS + c ESI d w Full ms3 [email protected] [email protected] |
| Copyright | Copyright © 2018-2025 Wiley-VCH GmbH. All Rights Reserved. |
| InChI | InChI=1S/C33H39N5O4/c1-21(35-33(42)27-16-15-23-11-7-8-14-26(23)36-27)32(41)37-28(17-22-9-3-2-4-10-22)30(39)20-38-19-25-13-6-5-12-24(25)18-29(38)31(34)40/h2-4,7-11,14-16,21,24-25,28-30,39H,1,5-6,12-13,17-20H2,(H3-,34,35,37,40,41,42)/p+1/t21?,24?,25?,28?,29-,30?/m0/s1 |
| InChIKey | VIYFNHCDONLKBU-MCWURDBHSA-O |
| Ion Polarity | P |
| Ionization Type | ESI |
| SMILES | NC([C@]1(N(CC(C(NC(C([CH2+])NC(=O)C2=NC3=C(C=C2)C=CC=C3)=O)CC2=CC=CC=C2)O)CC2C(C1)CCCC2)[H])=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 | ms3 |
| Technique | ITMS |