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4-OH-IndAcAsn4ßAla3ßAla4ßAla4ßAla4
General Description
| Name | Value |
|---|
| Level | S-3 / C-1 |
| Discovered | 2020 / T. clavipes |
| Synonym | — |
| Molecular formula | C₄₅H₇₉N₁₃O₈ |
| CAS | — |
| SMILES | O=C(NC(CC(N)=O)C(NCCCCNC(CCNCCCNC(CCNCCCCNC(CCNCCCCNC(CCNCCCCN)=O)=O)=O)=O)=O)CC1=CNC2=C1C(O)=CC=C2 |
| InChI | InChI=1S/C45H79N13O8/c46-17-1-2-18-48-27-13-39(61)52-22-5-3-19-49-28-14-40(62)53-23-6-4-20-50-29-15-42(64)55-26-10-21-51-30-16-41(63)54-24-7-8-25-56-45(66)36(32-38(47)60)58-43(65)31-34-33-57-35-11-9-12-37(59)44(34)35/h9,11-12,33,36,48-51,57,59H,1-8,10,13-32,46H2,(H2,47,60)(H,52,61)(H,53,62)(H,54,63)(H,55,64)(H,56,66)(H,58,65) |
| |
| Precursor 1 [M+H]⁺ | 930.62473 |
| Precursor 2 [M+2H]²⁺ | 465.81600 |
| Precursor 3 | |
| |
| HDX | 16 |
| Precursor HDX [M(D₁₆)+D]⁺ | 947.73144 |
| Precursor HDX 2 [M(D₁₆)+2D]²⁺ | 474.87250 |
| Precursor HDX 3 | |
| |
| Rt | 8.82 |
| Rt HDX | 7.56 |
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 | 487.26634 | 469.25578 | 470.23980 | 504.29289 | 285.22850 | 268.20195 | 302.25505 |
| 5 | 558.30346 | 540.29289 | 541.27691 | 575.33001 | 356.30200 | 339.27545 | 373.32855 |
| 6 | 629.37696 | 611.36639 | 612.35041 | 646.40351 | 427.33912 | 410.31257 | 444.36566 |
| 7 | 700.41407 | 682.40351 | 683.38752 | 717.44062 | 484.39696 | 467.37042 | 501.42351 |
| 8 | 771.48757 | 753.47701 | 754.46102 | 788.51412 | 555.43408 | 538.40753 | 572.46063 |
| 9 | 842.52468 | 824.51412 | 825.49814 | 859.55123 | 626.50758 | 609.48103 | 643.53413 |
| 10 | 913.59818 | 895.58762 | 896.57163 | 930.62473 | 740.55051 | 723.52396 | 757.57705 |
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 | 930.62473 | | T. clavipes | Spider Pharm, USA | Y. M. Forster |
| Data | 465.81600 | | 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 |