Aconitine
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR300741
Dataset description:
This MassBank record with Accession MSBNK-RIKEN-PR300741 contains the MS2 mass spectrum of Aconitine with the InChIkey XFSBVAOIAHNAPC-XTHSEXKGSA-N.
Source: Aconitine
Chemical Info
| InChI | InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1 |
|---|---|
| SMILES | CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[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 | XFSBVAOIAHNAPC-XTHSEXKGSA-N |
| Molecular Formula | C34H47NO11 |
| Exact Mass | 645.746 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 | 07c31a20-b3c8-486e-902f-a10aa979d7cb |
| Package id | msbnk-riken-pr300741 |
| Resource type | HTML |
| State | active |