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4-OH-Bz4(OH)3(OH)33

General Description

NameValue
LevelS-3 / C-1
Discovered2020 / A. aperta
Synonym—
Molecular formulaC₂₀H₃₇N₅O₄
CAS—
SMILESO=C(C1=CC=C(O)C=C1)NCCCCN(O)CCCN(O)CCCNCCCN
InChIInChI=1S/C20H37N5O4/c21-10-3-11-22-12-4-15-25(29)17-5-16-24(28)14-2-1-13-23-20(27)18-6-8-19(26)9-7-18/h6-9,22,26,28-29H,1-5,10-17,21H2,(H,23,27)
Precursor 1 [M+H]⁺412.29183
Precursor 2 [M+2H]²⁺206.64955
Precursor 3
HDX7
Precursor HDX 1 [M(D₇)+D]⁺420.34205
Precursor HDX 2 [M(D₇)+2D]²⁺211.17780
Precursor HDX 3
Rt6.34
Rt HDX4.85

Calculated MS/MS fragments

#abctazytz
1192.10191174.09134175.07536225.1233758.0651341.0385875.09167
2265.15467247.14410248.12812298.17613115.1229798.09643148.14444
3338.20743320.19687321.18088355.23398188.17574171.14919221.19720
4395.26528377.25472378.23873412.29183275.24415258.21760292.27070

Additional MS/MS fragments

m/zAnnotation
114.09134y2’
121.02841a0
131.11789z2’

Recorded MS/MS spectra

pdfPrecursorCo-elutingSpiderSourceAuthor
Data412.29183A. apertaFauna Laboratories Ltd., KAZY. M. Forster
DataHDXA. apertaFauna Laboratories Ltd., KAZY. M. Forster
Data412.29183H. curtaFauna Laboratories Ltd., KAZY. M. Forster
DataHDXH. curtaFauna Laboratories Ltd., KAZY. M. Forster
Data412.29183Hololena sp.Spider Pharm, USAY. M. Forster
DataHDXHololena sp.Spider Pharm, USAY. M. Forster

References

TitleReferenceSpiderNameContentLink
Low molecular mass compounds in spider venomY. M. Forster, S. Bienz, L. Bigler, 2020, in preparationdiv.Link

Spider species

Spider speciesFamilyDiscovered
Agelenopsis apertaAgelenidae2020 / Y. M. Forster
Hololena curtaAgelenidae2020 / Y. M. Forster
Hololena sp.Agelenidae2020 / Y. M. Forster

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