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2,4-(OH)₂-PhAcAsn5ßAla4ßAla4ßAla4ßAla4
General Description
| Name | Value |
|---|
| Level | S-3 / C-1 |
| Discovered | 2020 / T. clavipes |
| Synonym | — |
| Molecular formula | C₄₅H₈₂N₁₂O₉ |
| CAS | — |
| SMILES | O=C(CC1=CC=C(O)C=C1O)NC(CC(N)=O)C(NCCCCCNC(CCNCCCCNC(CCNCCCCNC(CCNCCCCNC(CCNCCCCN)=O)=O)=O)=O)=O |
| InChI | InChI=1S/C45H82N12O9/c46-18-2-5-19-48-28-14-41(62)53-24-9-7-21-50-30-16-43(64)55-26-11-8-22-51-31-17-42(63)54-25-10-6-20-49-29-15-40(61)52-23-3-1-4-27-56-45(66)37(34-39(47)60)57-44(65)32-35-12-13-36(58)33-38(35)59/h12-13,33,37,48-51,58-59H,1-11,14-32,34,46H2,(H2,47,60)(H,52,61)(H,53,62)(H,54,63)(H,55,64)(H,56,66)(H,57,65) |
| |
| Precursor 1 [M+H]⁺ | 935.64005 |
| Precursor 2 [M+2H]²⁺ | 468.32366 |
| Precursor 3 | |
| |
| HDX | 16 |
| Precursor HDX [M(D₁₆)+D]⁺ | 952.74675 |
| Precursor HDX 2 [M(D₁₆)+2D]²⁺ | 477.38015 |
| Precursor HDX 3 | |
| |
| Rt | 8.37 |
| Rt HDX | 7.22 |
Calculated MS/MS fragments
| # | a | b | c | ta | z | y | tz |
|---|
| 1 | 265.08190 | 247.07133 | 248.05535 | 282.10845 | 72.08078 | 55.05423 | 89.10732 |
| 2 | 350.17105 | 332.16048 | 333.14450 | 367.19760 | 143.11789 | 126.09134 | 160.14444 |
| 3 | 421.20816 | 403.19760 | 404.18161 | 438.23471 | 214.19139 | 197.16484 | 231.21794 |
| 4 | 492.28166 | 474.27110 | 475.25511 | 509.30821 | 285.22850 | 268.20195 | 302.25505 |
| 5 | 563.31877 | 545.30821 | 546.29223 | 580.34532 | 356.30200 | 339.27545 | 373.32855 |
| 6 | 634.39227 | 616.38171 | 617.36572 | 651.41882 | 427.33912 | 410.31257 | 444.36566 |
| 7 | 705.42939 | 687.41882 | 688.40284 | 722.45594 | 498.41261 | 481.38607 | 515.43916 |
| 8 | 776.50289 | 758.49232 | 759.47634 | 793.52944 | 569.44973 | 552.42318 | 586.47628 |
| 9 | 847.54000 | 829.52944 | 830.51345 | 864.56655 | 654.53888 | 637.51233 | 671.56543 |
| 10 | 918.61350 | 900.60293 | 901.58695 | 935.64005 | 768.58181 | 751.55526 | 785.60835 |
Additional MS/MS fragments
Recorded MS/MS spectra
| pdf | Precursor | Co-eluting | Spider | Source | Author |
|---|
| Data | 935.64005 | | T. clavipes | Spider Pharm, USA | Y. M. Forster |
| Data | 468.32366 | | T. clavipes | Spider Pharm, USA | Y. M. Forster |
| Data | HDX | | T. clavipes | Spider Pharm, USA | Y. M. Forster |
References
| Title | Reference | Spider | Name | Content | Link |
|---|
| Low molecular mass compounds in spider venom | Y. M. Forster, S. Bienz, L. Bigler, 2020, in preparation | div. | | | Link |
Spider species
| Spider species | Family | Discovered |
|---|
| Trichonephila clavipes | Araneidae | 2020 / Y. M. Forster |