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4-OH-Bz5333
General Description
| Name | Value |
|---|
| Level | S-3 / C-1 |
| Discovered | 2020 / div. |
| Synonym | — |
| Molecular formula | C₂₁H₃₉N₅O₂ |
| CAS | — |
| SMILES | NCCCNCCCNCCCNCCCCCNC(C1=CC=C(O)C=C1)=O |
| InChI | InChI=1S/C21H39N5O2/c22-11-4-13-24-15-6-17-25-16-5-14-23-12-2-1-3-18-26-21(28)19-7-9-20(27)10-8-19/h7-10,23-25,27H,1-6,11-18,22H2,(H,26,28) |
| |
| Precursor 1 [M+H]⁺ | 394.31765 |
| Precursor 2 [M+2H]²⁺ | 197.66246 |
| Precursor 3 | |
| |
| HDX | 7 |
| Precursor HDX [M(D₇)+D]⁺ | 402.36787 |
| Precursor HDX 2 [M(D₇)+2D]²⁺ | 202.19071 |
| Precursor HDX 3 | |
| |
| Rt | 5.36 |
| Rt HDX | 4.16 |
Calculated MS/MS fragments
| # | a | b | c | ta | z | y | tz |
|---|
| 1 | 206.11756 | 188.10699 | 189.09101 | 223.14410 | 58.06513 | 41.03858 | 75.09167 |
| 2 | 263.17540 | 245.16484 | 246.14886 | 280.20195 | 115.12297 | 98.09643 | 132.14952 |
| 3 | 320.23325 | 302.22269 | 303.20670 | 337.25980 | 172.18082 | 155.15428 | 189.20737 |
| 4 | 377.29110 | 359.28054 | 360.26455 | 394.31765 | 257.26997 | 240.24342 | 274.29652 |
Additional MS/MS fragments
Recorded MS/MS spectra
| pdf | Precursor | Co-eluting | Spider | Source | Author |
|---|
| Data | 394.31765 | | H. curta | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | HDX | | H. curta | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | 394.31765 | | Hololena sp. | Spider Pharm, USA | Y. M. Forster |
| Data | HDX | | Hololena sp. | Spider Pharm, USA | Y. M. Forster |
| Data | 394.31765 | | P. luctuosa | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | 197.66246 | | P. luctuosa | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | HDX | | P. luctuosa | Fauna Laboratories Ltd., KAZ | 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 |
|---|
| Hololena curta | Agelenidae | 2020 / Y. M. Forster |
| Hololena sp. | Agelenidae | 2020 / Y. M. Forster |
| Pireneitega luctuosa | Agelenidae | 2020 / Y. M. Forster |