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4-OH-IndAcAsn4(Me)3
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General Description
| Name | Value |
|---|
| Level | S-3 / C-1 |
| Discovered | 2020 / L. cornutus |
| Synonym | — |
| Molecular formula | C₂₂H₃₄N₆O₄ |
| CAS | — |
| SMILES | O=C(NC(CC(N)=O)C(NCCCCN(C)CCCN)=O)CC1=CNC2=C1C(O)=CC=C2 |
| InChI | InChI=1S/C22H34N6O4/c1-28(11-5-8-23)10-3-2-9-25-22(32)17(13-19(24)30)27-20(31)12-15-14-26-16-6-4-7-18(29)21(15)16/h4,6-7,14,17,26,29H,2-3,5,8-13,23H2,1H3,(H2,24,30)(H,25,32)(H,27,31) |
| |
| Precursor 1 [M+H]⁺ | 447.27143 |
| Precursor 2 [M+2H]²⁺ | 224.13935 |
| Precursor 3 | |
| |
| HDX | 8 |
| Precursor HDX [M(D₈)+D]⁺ | 456.32792 |
| Precursor HDX 2 [M(D₈)+2D]²⁺ | 229.17074 |
| Precursor HDX 3 | |
| |
| Rt | 5.94 |
| Rt HDX | 4.96 |
Calculated MS/MS fragments
| # | a | b | c | ta | z | y | tz |
|---|
| 1 | 288.09788 | 270.08732 | 271.07133 | 305.12443 | 58.06513 | 41.03858 | 89.10732 |
| 2 | 359.17138 | 341.16082 | 342.14483 | 390.21358 | 143.15428 | 126.12773 | 160.18082 |
| 3 | 430.24488 | 412.23432 | 413.21833 | 447.27143 | 257.19720 | 240.17065 | 274.22375 |
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 | 447.27143 | | L. cornutus | Spider Pharm, USA | Y. M. Forster |
| Data | HDX | | L. cornutus | 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 |
|---|
| Larinioides cornutus | Araneidae | 2020 / Y. M. Forster |