Cephalomannine
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML82400
Dataset description:
This MassBank record with Accession MSBNK-Washington_State_Univ-BML82400 contains the MS mass spectrum of Cephalomannine with the InChIkey DBXFAPJCZABTDR-UJLUYDJNSA-N.
Source: Cephalomannine
Chemical Info
| InChI | InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36?,38-,43+,44-,45+/m0/s1 |
|---|---|
| SMILES | C/C=C(\C)/C(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H](C4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O |
| InChI Key | DBXFAPJCZABTDR-UJLUYDJNSA-N |
| Molecular Formula | C45H53NO14 |
| Exact Mass | 831.347 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-ShareAlike 4.0 International (CC BY-SA 4.0) |
| Id | 910828e5-fc90-42d0-9314-527408103014 |
| Package id | msbnk-washington_state_univ-bml82400 |
| Resource type | HTML |
| State | active |