Surfactin C
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000726
Dataset description:
This MassBank record with Accession MSBNK-AAFC-AC000726 contains the MS2 mass spectrum of Surfactin C with the InChIkey NJGWOFRZMQRKHT-WGVNQGGSSA-N.
Source: Surfactin C
Chemical Info
| InChI | InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1 |
|---|---|
| SMILES | CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O |
| InChI Key | NJGWOFRZMQRKHT-WGVNQGGSSA-N |
| Molecular Formula | C53H93N7O13 |
| Exact Mass | 1035.683 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 | 521a6744-9066-4ced-a773-2fc00b6b9ab4 |
| Package id | msbnk-aafc-ac000726 |
| Resource type | HTML |
| State | active |