Penitrem A
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000500
Dataset description:
This MassBank record with Accession MSBNK-AAFC-AC000500 contains the MS2 mass spectrum of Penitrem A with the InChIkey JDUWHZOLEDOQSR-JKPSMKLGSA-N.
Source: Penitrem A
Chemical Info
| InChI | InChI=1S/C37H44ClNO6/c1-15(2)28-27(40)31-37(45-31)23(43-28)9-10-33(6)34(7)18(8-11-35(33,37)41)29-25-24-21(39-30(25)34)14-20(38)17-12-16(3)19-13-22(32(4,5)44-29)36(19,42)26(17)24/h14,18-19,22-23,27-29,31,39-42H,1,3,8-13H2,2,4-7H3/t18-,19+,22+,23-,27-,28+,29-,31+,33+,34+,35-,36+,37-/m0/s1 |
|---|---|
| SMILES | CC(=C)[C@@H]1[C@@H]([C@@H]2[C@@]3(O2)[C@@H](O1)CC[C@]4([C@]3(CC[C@@H]5[C@@]4(C6=C7[C@H]5OC([C@H]8C[C@H]9[C@@]8(C1=C7C(=CC(=C1CC9=C)Cl)N6)O)(C)C)C)O)C)O |
| InChI Key | JDUWHZOLEDOQSR-JKPSMKLGSA-N |
| Molecular Formula | C37H44ClNO6 |
| Exact Mass | 633.286 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 | 80dcd3d8-5712-4c7b-ab0b-0967e16ecf63 |
| Package id | msbnk-aafc-ac000500 |
| Resource type | HTML |
| State | active |