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2,4-(OH)₂-PhAcAsn34

General Description

Name	Value
Level	S-3 / C-1
Discovered	2020 / P. bistriata
Synonym	—
Molecular formula	C₁₉H₃₁N₅O₅
CAS	—
SMILES	`O=C(CC1=CC=C(O)C=C1O)NC(CC(N)=O)C(NCCCNCCCCN)=O`
InChI	`InChI=1S/C19H31N5O5/c20-6-1-2-7-22-8-3-9-23-19(29)15(12-17(21)27)24-18(28)10-13-4-5-14(25)11-16(13)26/h4-5,11,15,22,25-26H,1-3,6-10,12,20H2,(H2,21,27)(H,23,29)(H,24,28)`

Precursor 1 [M+H]⁺	410.23980
Precursor 2 [M+2H]²⁺	205.62354
Precursor 3

HDX	9
Precursor HDX [M(D₉)+D]⁺	420.30256
Precursor HDX 2 [M(D₉)+2D]²⁺	211.15806
Precursor HDX 3

Rt	3.42
Rt HDX	2.66

Calculated MS/MS fragments

#	a	b	c	ta	z	y	tz
1	265.08190	247.07133	248.05535	282.10845	72.08078	55.05423	89.10732
2	322.13975	304.12918	305.11320	339.16630	129.13862	112.11208	146.16517
3	393.21325	375.20268	376.18670	410.23980	243.18155	226.15500	260.20810

Additional MS/MS fragments

m/z	Annotation
123.04406	a’

Recorded MS/MS spectra

pdf	Precursor	Co-eluting	Spider	Source	Author
Data	410.23980		T. clavipes	Spider Pharm, USA	Y. M. Forster
Data	HDX		T. clavipes	Spider Pharm, USA	Y. M. Forster
Data	410.23980		P. bistriata	Prof. Dr. Wagner Ferreira dos Santos, BRA	Y. M. Forster
Data	HDX		P. bistriata	Prof. Dr. Wagner Ferreira dos Santos, BRA	Y. M. Forster

References

Title	Reference	Spider	Name	Content	Link
Elucidation of the structure and synthesis of neuroprotective low molecular mass components of the Parawixia bistriata spider venom	Y. M. Forster, J. L. Green, A. Khatiwada, J. L. Liberato, P. A. Narayana Reddy, J. M. Salvino, S. Bienz, L. Bigler, W. Ferreira dos Santos, A. C. K. Fontana, ACS Chem Neurosci., 2020	P. bistriata		ESI-MS/MS	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
Trichonephila clavipes	Araneidae	2020 / Y. M. Forster
Parawixia bistriata	Araneidae	2020 / Y. M. Forster

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