Mesaconitine
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR300612
Dataset description:
This MassBank record with Accession MSBNK-RIKEN-PR300612 contains the MS2 mass spectrum of Mesaconitine with the InChIkey XUHJBXVYNBQQBD-TUWOXVOMSA-N.
Source: Mesaconitine
Chemical Info
| InChI | InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1 |
|---|---|
| SMILES | COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)C5=CC=CC=C5)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@H](C[C@H]2O)OC |
| InChI Key | XUHJBXVYNBQQBD-TUWOXVOMSA-N |
| Molecular Formula | C33H45NO11 |
| Exact Mass | 631.719 g/mol |
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Additional Information
| Field | Value |
|---|---|
| Data last updated | January 11, 2024 |
| Metadata last updated | January 11, 2024 |
| Created | January 11, 2024 |
| Format | HTML |
| License | Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) |
| Id | 6f5ab273-4186-4f00-bf90-c5ec7195c0e8 |
| Package id | msbnk-riken-pr300612 |
| Resource type | HTML |
| State | active |