MCLW
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ324903
Dataset description:
This MassBank record with Accession MSBNK-Eawag-EQ324903 contains the MS2 mass spectrum of MCLW with the InChIkey CJIASZBWXIFQMU-LNXRSHCCSA-N.
Source: MCLW
Chemical Info
| InChI | InChI=1S/C54H72N8O12/c1-29(2)24-42-52(69)61-46(54(72)73)33(6)48(65)59-43(27-37-28-55-40-19-15-14-18-38(37)40)51(68)57-39(21-20-30(3)25-31(4)44(74-10)26-36-16-12-11-13-17-36)32(5)47(64)58-41(53(70)71)22-23-45(63)62(9)35(8)50(67)56-34(7)49(66)60-42/h11-21,25,28-29,31-34,39,41-44,46,55H,8,22-24,26-27H2,1-7,9-10H3,(H,56,67)(H,57,68)(H,58,64)(H,59,65)(H,60,66)(H,61,69)(H,70,71)(H,72,73)/b21-20+,30-25+/t31-,32-,33-,34+,39-,41+,42-,43-,44-,46+/m0/s1 |
|---|---|
| SMILES | CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)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 | CJIASZBWXIFQMU-LNXRSHCCSA-N |
| Molecular Formula | C54H72N8O12 |
| Exact Mass | 1024.527 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 | aa8ed31e-49b4-4eaa-ad2a-4dfec54852e6 |
| Package id | msbnk-eawag-eq324903 |
| Resource type | HTML |
| State | active |