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IndAc3(OH)3(OH)43
3(OH)43.png)
General Description
| Name | Value |
|---|
| Level | S-3 / C-1 |
| Discovered | 2020 / Hololena sp. |
| Synonym | — |
| Molecular formula | C₂₃H₄₀N₆O₃ |
| CAS | — |
| SMILES | O=C(NCCCN(O)CCCN(O)CCCCNCCCN)CC1=CNC2=C1C=CC=C2 |
| InChI | InChI=1S/C23H40N6O3/c24-10-5-12-25-11-3-4-14-28(31)16-7-17-29(32)15-6-13-26-23(30)18-20-19-27-22-9-2-1-8-21(20)22/h1-2,8-9,19,25,27,31-32H,3-7,10-18,24H2,(H,26,30) |
| |
| Precursor 1 [M+H]⁺ | 449.32347 |
| Precursor 2 [M+2H]²⁺ | 225.16537 |
| Precursor 3 | |
| |
| HDX | 7 |
| Precursor HDX 1 [M(D₇)+D]⁺ | 457.37368 |
| Precursor HDX 2 [M(D₇)+2D]²⁺ | 229.69362 |
| Precursor HDX 3 | |
| |
| Rt | 10.58 |
| Rt HDX | 8.84 |
Calculated MS/MS fragments
| # | a | b | c | ta | z | y | tz |
|---|
| 1 | 215.11789 | 197.10732 | 198.09134 | 248.13935 | 58.06513 | 41.03858 | 75.09167 |
| 2 | 288.17065 | 270.16009 | 271.14410 | 321.19212 | 129.13862 | 112.11208 | 162.16009 |
| 3 | 375.23907 | 357.22850 | 358.21252 | 392.26562 | 202.19139 | 185.16484 | 235.21285 |
| 4 | 432.29692 | 414.28635 | 415.27037 | 449.32347 | 275.24415 | 258.21760 | 292.27070 |
Additional MS/MS fragments
| m/z | Annotation |
|---|
| 130.06513 | a’ |
| 158.06004 | a0 |
Recorded MS/MS spectra
| pdf | Precursor | Co-eluting | Spider | Source | Author |
|---|
| Data | 449.32347 | IndAc3(OH)3(OH)34 | Hololena sp. | Spider Pharm, USA | Y. M. Forster |
| Data | 225.16537 | IndAc3(OH)3(OH)34 | Hololena sp. | Spider Pharm, USA | Y. M. Forster |
| Data | HDX | IndAc3(OH)3(OH)34 | 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 |