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4-OH-Bz4(OH)333
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General Description
| Name | Value |
|---|
| Level | S-3 / C-1 |
| Discovered | 2020 / Hololena sp. |
| Synonym | — |
| Molecular formula | C₂₀H₃₇N₅O₃ |
| CAS | — |
| SMILES | O=C(NCCCCN(O)CCCNCCCNCCCN)C1=CC=C(O)C=C1 |
| InChI | InChI=1S/C20H37N5O3/c21-10-3-11-22-12-4-13-23-14-5-17-25(28)16-2-1-15-24-20(27)18-6-8-19(26)9-7-18/h6-9,22-23,26,28H,1-5,10-17,21H2,(H,24,27) |
| |
| Precursor 1 [M+H]⁺ | 396.29692 |
| Precursor 2 [M+2H]²⁺ | 198.65210 |
| Precursor 3 | |
| |
| HDX | 7 |
| Precursor HDX 1 [M(D₇)+D]⁺ | 404.34713 |
| Precursor HDX 2 [M(D₇)+2D]²⁺ | 203.18034 |
| Precursor HDX 3 | |
| |
| Rt | 5.10 |
| Rt HDX | 3.77 |
Calculated MS/MS fragments
| # | a | b | c | ta | z | y | tz |
|---|
| 1 | 192.10191 | 174.09134 | 175.07536 | 225.12337 | 58.06513 | 41.03858 | 75.09167 |
| 2 | 265.15467 | 247.14410 | 248.12812 | 282.18122 | 115.12297 | 98.09643 | 132.14952 |
| 3 | 322.21252 | 304.20195 | 305.18597 | 339.23907 | 172.18082 | 155.15428 | 205.20229 |
| 4 | 379.27037 | 361.25980 | 362.24382 | 396.29692 | 259.24924 | 242.22269 | 276.27579 |
Additional MS/MS fragments
Recorded MS/MS spectra
| pdf | Precursor | Co-eluting | Spider | Source | Author |
|---|
| Data | 396.29692 | | Hololena sp. | Spider Pharm, USA | Y. M. Forster |
| Data | HDX | | Hololena sp. | 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 |
|---|
| Hololena sp. | Agelenidae | 2020 / Y. M. Forster |