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2,4-(OH)₂-PhAcAsn5ßAla3ßAla4ßAla4

General Description

NameValue
LevelS-3 / C-1
Discovered2020 / T. clavipes
Synonym—
Molecular formulaC₃₇H₆₆N₁₀O₈
CAS—
SMILESO=C(NC(CC(N)=O)C(NCCCCCNC(CCNCCCNC(CCNCCCCNC(CCNCCCCN)=O)=O)=O)=O)CC1=CC=C(O)C=C1O
InChIInChI=1S/C37H66N10O8/c38-14-2-5-15-40-22-11-34(52)44-19-7-6-16-41-23-12-35(53)45-21-8-17-42-24-13-33(51)43-18-3-1-4-20-46-37(55)30(27-32(39)50)47-36(54)25-28-9-10-29(48)26-31(28)49/h9-10,26,30,40-42,48-49H,1-8,11-25,27,38H2,(H2,39,50)(H,43,51)(H,44,52)(H,45,53)(H,46,55)(H,47,54)
Precursor 1 [M+H]⁺779.51379
Precursor 2 [M+2H]²⁺390.26053
Precursor 3
HDX14
Precursor HDX [M(D₁₄)+D]⁺794.60794
Precursor HDX 2 [M(D₁₄)+2D]²⁺398.31074
Precursor HDX 3
Rt7.31
Rt HDX6.17

Calculated MS/MS fragments

#abctazytz
1265.08190247.07133248.05535282.1084572.0807855.0542389.10732
2350.17105332.16048333.14450367.19760143.11789126.09134160.14444
3421.20816403.19760404.18161438.23471214.19139197.16484231.21794
4478.26601460.25545461.23946495.29256285.22850268.20195302.25505
5549.30312531.29256532.27658566.32967342.28635325.25980359.31290
6620.37662602.36606603.35007637.40317413.32347396.29692430.35001
7691.41374673.40317674.38719708.44029498.41261481.38607515.43916
8762.48724744.47667745.46069779.51379612.45554595.42899629.48209

Additional MS/MS fragments

m/zAnnotation
123.04406a’

Recorded MS/MS spectra

pdfPrecursorCo-elutingSpiderSourceAuthor
Data779.51379T. clavipesSpider Pharm, USAY. M. Forster
Data390.26053T. clavipesSpider Pharm, USAY. M. Forster
DataHDXT. clavipesSpider 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
Trichonephila clavipesAraneidae2020 / Y. M. Forster

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