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IndAcAsn5ßAla3ßAla4ßAla4
General Description
| Name | Value |
|---|
| Level | S-3 / C-1 |
| Discovered | 2020 / T. clavipes |
| Synonym | — |
| Molecular formula | C₃₉H₆₇N₁₁O₆ |
| CAS | — |
| SMILES | O=C(NC(CC(N)=O)C(NCCCCCNC(CCNCCCNC(CCNCCCCNC(CCNCCCCN)=O)=O)=O)=O)CC1=CNC2=C1C=CC=C2 |
| InChI | InChI=1S/C39H67N11O6/c40-16-4-7-17-42-24-13-36(53)46-21-9-8-18-43-25-14-37(54)47-23-10-19-44-26-15-35(52)45-20-5-1-6-22-48-39(56)33(28-34(41)51)50-38(55)27-30-29-49-32-12-3-2-11-31(30)32/h2-3,11-12,29,33,42-44,49H,1,4-10,13-28,40H2,(H2,41,51)(H,45,52)(H,46,53)(H,47,54)(H,48,56)(H,50,55) |
| |
| Precursor 1 [M+H]⁺ | 786.53486 |
| Precursor 2 [M+2H]²⁺ | 393.77107 |
| Precursor 3 | |
| |
| HDX | 13 |
| Precursor HDX [M(D₁₃)+D]⁺ | 800.62273 |
| Precursor HDX 2 [M(D₁₃)+2D]²⁺ | 401.31814 |
| Precursor HDX 3 | |
| |
| Rt | 12.37 |
| Rt HDX | 11.07 |
Calculated MS/MS fragments
| # | a | b | c | ta | z | y | tz |
|---|
| 1 | 272.10297 | 254.09240 | 255.07642 | 289.12952 | 72.08078 | 55.05423 | 89.10732 |
| 2 | 357.19212 | 339.18155 | 340.16557 | 374.21867 | 143.11789 | 126.09134 | 160.14444 |
| 3 | 428.22923 | 410.21867 | 411.20268 | 445.25578 | 214.19139 | 197.16484 | 231.21794 |
| 4 | 485.28708 | 467.27652 | 468.26053 | 502.31363 | 285.22850 | 268.20195 | 302.25505 |
| 5 | 556.32419 | 538.31363 | 539.29764 | 573.35074 | 342.28635 | 325.25980 | 359.31290 |
| 6 | 627.39769 | 609.38713 | 610.37114 | 644.42424 | 413.32347 | 396.29692 | 430.35001 |
| 7 | 698.43481 | 680.42424 | 681.40826 | 715.46136 | 498.41261 | 481.38607 | 515.43916 |
| 8 | 769.50831 | 751.49774 | 752.48176 | 786.53486 | 612.45554 | 595.42899 | 629.48209 |
Additional MS/MS fragments
| m/z | Annotation |
|---|
| 130.06513 | a’ |
| 158.06004 | a0 |
Recorded MS/MS spectra
| pdf | Precursor | Co-eluting | Spider | Source | Author |
|---|
| Data | 786.53486 | | T. clavipes | Spider Pharm, USA | Y. M. Forster |
| Data | 393.77107 | | 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 |