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4-OH-IndAc3(OH)3343Ac

General Description

Name	Value
Level	S-3 / C-1
Discovered	2020 / div.
Synonym	—
Molecular formula	C₂₈H₄₉N₇O₄
CAS	—
SMILES	`O=C(CC1=CNC2=C1C(O)=CC=C2)NCCCN(O)CCCNCCCNCCCCNCCCNC(C)=O`
InChI	`InChI=1S/C28H49N7O4/c1-23(36)32-17-6-15-30-12-3-2-11-29-13-5-14-31-16-7-19-35(39)20-8-18-33-27(38)21-24-22-34-25-9-4-10-26(37)28(24)25/h4,9-10,22,29-31,34,37,39H,2-3,5-8,11-21H2,1H3,(H,32,36)(H,33,38)`

Precursor 1 [M+H]⁺	548.39188
Precursor 2 [M+2H]²⁺	274.69958
Precursor 3

HDX	8
Precursor HDX [M(D₈)+D]⁺	557.44837
Precursor HDX 2 [M(D₈)+2D]²⁺	279.73096
Precursor HDX 3

Rt	9.07
Rt HDX	7.34

Calculated MS/MS fragments

#	a	b	c	ta	z	y	tz
1	231.11280	213.10224	214.08626	264.13427	100.07569	83.04914	117.10224
2	304.16557	286.15500	287.13902	321.19212	171.14919	154.12264	188.17574
3	361.22342	343.21285	344.19687	378.24997	228.20704	211.18049	245.23359
4	432.29692	414.28635	415.27037	449.32347	285.26489	268.23834	318.28635
5	489.35477	471.34420	472.32822	548.39188	358.31765	341.29110	375.34420

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	548.39188		E. agrestis	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	HDX		E. agrestis	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	548.39188		A. potteri	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	HDX		A. potteri	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	548.39188		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
Eratigena agrestis	Agelenidae	2020 / Y. M. Forster
Agelenopsis potteri	Agelenidae	2020 / Y. M. Forster
Hololena sp.	Agelenidae	2020 / Y. M. Forster

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