Emamectin B1a
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU263602
Dataset description:
This MassBank record with Accession MSBNK-Athens_Univ-AU263602 contains the MS2 mass spectrum of Emamectin B1a with the InChIkey CXEGAUYXQAKHKJ-NSBHKLITSA-N.
Source: Emamectin B1a
Chemical Info
| InChI | InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48+,49+/m0/s1 |
|---|---|
| SMILES | CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](NC)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C |
| InChI Key | CXEGAUYXQAKHKJ-NSBHKLITSA-N |
| Molecular Formula | C49H75NO13 |
| Exact Mass | 885.524 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 4.0 International (CC BY 4.0) |
| Id | d233d8fc-f44f-4049-ac34-552e44811367 |
| Package id | msbnk-athens_univ-au263602 |
| Resource type | HTML |
| State | active |