| SpectraBase Compound ID | 14C8Muxu2Vi |
|---|---|
| InChI | InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1 |
| InChIKey | LHHCSNFAOIFYRV-DOVBMPENSA-N |
| Mol Weight | 519.7 g/mol |
| Molecular Formula | C27H45N5O5 |
| Exact Mass | 519.34207 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2jLbYoewABE |
|---|---|
| Name | Boceprevir |
| CAS Registry Number | 394730-60-0 |
| Collision Gas | N2 |
| Comments | FTMS + p ESI d Full ms2 [email protected] [50.00-550.00] |
| Copyright | Copyright © 2018-2025 Wiley-VCH GmbH. All Rights Reserved. |
| Formula | C27H45N5O5 |
| InChI | InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1 |
| InChIKey | LHHCSNFAOIFYRV-DOVBMPENSA-N |
| Inlet Type | UHPLC |
| Instrument Name | Thermo Fisher Q Exactive Orbitrap |
| Ion Polarity | P |
| Ionization Type | HESI |
| Precursor Ion | [M+H]+ |
| SMILES | N(C(C(C(N)=O)=O)CC1CCC1)C([C@@]1([C@@]2([C@](CN1C([C@@](NC(NC(C)(C)C)=O)(C(C)(C)C)[H])=O)(C2(C)C)[H])[H])[H])=O |
| Sample Comments | The MMHW Reference Handbook is attached to Record #1, under the Attachments tab. Refer to this reference for the sample preparation procedure and abbreviations, as well as other relevant information pertaining to this database. |
| Selected Ion Charge | 1 |
| Source of Spectrum | Maurer/Meyer/Helfer/Weber c/o Saarland University Homburg/Saar |
| Spectrum Type | ms2 |
| Technique | HCD |