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4-OH-IndAcAsn4ßAla4ßAla4
General Description
| Name | Value |
|---|
| Level | S-3 / C-1 |
| Discovered | 2020 / T. clavipes |
| Synonym | — |
| Molecular formula | C₃₂H₅₃N₉O₆ |
| CAS | — |
| SMILES | O=C(NC(CC(N)=O)C(NCCCCNC(CCNCCCCNC(CCNCCCCN)=O)=O)=O)CC1=CNC2=C1C(O)=CC=C2 |
| InChI | InChI=1S/C32H53N9O6/c33-12-1-2-13-35-18-10-28(44)37-15-4-3-14-36-19-11-29(45)38-16-5-6-17-39-32(47)25(21-27(34)43)41-30(46)20-23-22-40-24-8-7-9-26(42)31(23)24/h7-9,22,25,35-36,40,42H,1-6,10-21,33H2,(H2,34,43)(H,37,44)(H,38,45)(H,39,47)(H,41,46) |
| |
| Precursor 1 [M+H]⁺ | 660.41916 |
| Precursor 2 [M+2H]²⁺ | 330.71322 |
| Precursor 3 | |
| |
| HDX | 12 |
| Precursor HDX [M(D₁₂)+D]⁺ | 673.50075 |
| Precursor HDX 2 [M(D₁₂)+2D]²⁺ | 337.75715 |
| Precursor HDX 3 | |
| |
| Rt | 10.05 |
| Rt HDX | 8.73 |
Calculated MS/MS fragments
| # | a | b | c | ta | z | y | tz |
|---|
| 1 | 288.09788 | 270.08732 | 271.07133 | 305.12443 | 72.08078 | 55.05423 | 89.10732 |
| 2 | 359.17138 | 341.16082 | 342.14483 | 376.19793 | 143.11789 | 126.09134 | 160.14444 |
| 3 | 430.20850 | 412.19793 | 413.18195 | 447.23504 | 214.19139 | 197.16484 | 231.21794 |
| 4 | 501.28199 | 483.27143 | 484.25545 | 518.30854 | 285.22850 | 268.20195 | 302.25505 |
| 5 | 572.31911 | 554.30854 | 555.29256 | 589.34566 | 356.30200 | 339.27545 | 373.32855 |
| 6 | 643.39261 | 625.38204 | 626.36606 | 660.41916 | 470.34493 | 453.31838 | 487.37148 |
Additional MS/MS fragments
| m/z | Annotation |
|---|
| 146.06004 | a’ |
| 174.05495 | a0 |
Recorded MS/MS spectra
| pdf | Precursor | Co-eluting | Spider | Source | Author |
|---|
| Data | 660.41916 | | T. clavipes | Spider Pharm, USA | Y. M. Forster |
| Data | 330.71322 | | 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 |