MCLA
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ324651
Dataset description:
This MassBank record with Accession MSBNK-Eawag-EQ324651 contains the MS2 mass spectrum of MCLA with the InChIkey DIAQQISRBBDJIM-DRSCAGMXSA-N.
Source: MCLA
Chemical Info
| InChI | InChI=1S/C46H67N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-18,22,24,26-30,33-36,38H,9,19-21,23H2,1-8,10-11H3,(H,47,56)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b18-17+,25-22+/t26-,27-,28-,29-,30+,33-,34+,35-,36-,38+/m0/s1 |
|---|---|
| SMILES | CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(C)\C=C\[C@@H]2NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]2C)C(O)=O)C(O)=O |
| InChI Key | DIAQQISRBBDJIM-DRSCAGMXSA-N |
| Molecular Formula | C46H67N7O12 |
| Exact Mass | 909.485 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 | 6d88ce17-d33d-4264-b2af-68c3ddd7708e |
| Package id | msbnk-eawag-eq324651 |
| Resource type | HTML |
| State | active |