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4-OH-IndAcAsn34ßAla3
General Description
| Name | Value |
|---|
| Level | S-3 / C-1 |
| Discovered | 2020 / T. clavipes |
| Synonym | — |
| Molecular formula | C₂₇H₄₄N₈O₅ |
| CAS | — |
| SMILES | O=C(NC(CC(N)=O)C(NCCCNCCCCNC(CCNCCCN)=O)=O)CC1=CNC2=C1C(O)=CC=C2 |
| InChI | InChI=1S/C27H44N8O5/c28-9-4-11-31-15-8-24(38)32-13-2-1-10-30-12-5-14-33-27(40)21(17-23(29)37)35-25(39)16-19-18-34-20-6-3-7-22(36)26(19)20/h3,6-7,18,21,30-31,34,36H,1-2,4-5,8-17,28H2,(H2,29,37)(H,32,38)(H,33,40)(H,35,39) |
| |
| Precursor 1 [M+H]⁺ | 561.35074 |
| Precursor 2 [M+2H]²⁺ | 281.17901 |
| Precursor 3 | |
| |
| HDX | 11 |
| Precursor HDX [M(D₁₁)+D]⁺ | 573.42606 |
| Precursor HDX 2 [M(D₁₁)+2D]²⁺ | 287.71981 |
| Precursor HDX 3 | |
| |
| Rt | 6.28 |
| Rt HDX | 5.13 |
Calculated MS/MS fragments
| # | a | b | c | ta | z | y | tz |
|---|
| 1 | 288.09788 | 270.08732 | 271.07133 | 305.12443 | 58.06513 | 41.03858 | 75.09167 |
| 2 | 345.15573 | 327.14517 | 328.12918 | 362.18228 | 129.10224 | 112.07569 | 146.12879 |
| 3 | 416.22923 | 398.21867 | 399.20268 | 433.25578 | 200.17574 | 183.14919 | 217.20229 |
| 4 | 487.26634 | 469.25578 | 470.23980 | 504.29289 | 257.23359 | 240.20704 | 274.26014 |
| 5 | 544.32419 | 526.31363 | 527.29764 | 561.35074 | 371.27652 | 354.24997 | 388.30306 |
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 | 561.35074 | | 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 |