MCLR
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ299203
Dataset description:
This MassBank record with Accession MSBNK-Eawag-EQ299203 contains the MS2 mass spectrum of MCLR with the InChIkey ZYZCGGRZINLQBL-GWRQVWKTSA-N.
Source: MCLR
Chemical Info
| InChI | InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1 |
|---|---|
| SMILES | CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@@H]2NC(=O)[C@H](CCCNC(N)=N)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 | ZYZCGGRZINLQBL-GWRQVWKTSA-N |
| Molecular Formula | C49H74N10O12 |
| Exact Mass | 994.549 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 | 6ed74d02-57a2-4460-8bf4-8d647914bc01 |
| Package id | msbnk-eawag-eq299203 |
| Resource type | HTML |
| State | active |