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4-OH-IndAc3(OH)3(OH)35(NMe₃)⁺
3(OH)35(NMe3).png)
General Description
| Name | Value |
|---|
| Level | S-3 / C-1 |
| Discovered | 2020 / Hololena sp. |
| Synonym | — |
| Molecular formula | C₂₇H₄₉N₆O₄⁺ |
| CAS | — |
| SMILES | O=C(NCCCN(O)CCCN(O)CCCNCCCCC[N+](C)(C)C)CC1=CNC2=C1C(O)=CC=C2 |
| InChI | InChI=1S/C27H48N6O4/c1-33(2,3)20-6-4-5-13-28-14-8-16-31(36)18-10-19-32(37)17-9-15-29-26(35)21-23-22-30-24-11-7-12-25(34)27(23)24/h7,11-12,22,28,30,36-37H,4-6,8-10,13-21H2,1-3H3,(H-,29,34,35)/p+1 |
| |
| Precursor 1 M⁺ | 521.38098 |
| Precursor 2 [M+H]²⁺ | 261.19413 |
| Precursor 3 [(M+H)+CF₃CO₂]⁺ | 635.37384 |
| |
| HDX | 6 |
| Precursor HDX M(D₆)⁺ | 527.41864 |
| Precursor HDX 2 [M(D₆)+D]²⁺ | 264.71610 |
| Precursor HDX 3 [(M(D₆)+D)+CF₃CO₂]⁺ | 642.41778 |
| |
| Rt | 9.48 |
| Rt HDX | 7.83 |
Calculated MS/MS fragments
| # | a | b | c | ta | z | y | tz |
|---|
| 1 | 231.11280 | 213.10224 | 214.08626 | 264.13427 | 128.14338 | 111.11683 | 146.17775 |
| 2 | 304.16557 | 286.15500 | 287.13902 | 337.18703 | 185.20123 | 167.16685 | 219.23051 |
| 3 | 377.21833 | 359.20777 | 360.19178 | 394.24488 | 258.25399 | 239.21179 | 292.28328 |
| 4 | 462.30748 | 444.29692 | 445.28093 | 521.38098 | 331.30675 | 311.25673 | 349.34113 |
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 | 521.38098 | | Hololena sp. | Spider Pharm, USA | Y. M. Forster |
| Data | 261.19413 | | 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 |