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IndAc3(OH)3(OH)33

General Description

Name	Value
Level	S-3 / C-1
Discovered	2020 / A. aperta
Synonym	—
Molecular formula	C₂₂H₃₈N₆O₃
CAS	—
SMILES	`O=C(CC1=CNC2=C1C=CC=C2)NCCCN(O)CCCN(O)CCCNCCCN`
InChI	`InChI=1S/C22H38N6O3/c23-9-3-10-24-11-4-13-27(30)15-6-16-28(31)14-5-12-25-22(29)17-19-18-26-21-8-2-1-7-20(19)21/h1-2,7-8,18,24,26,30-31H,3-6,9-17,23H2,(H,25,29)`

Precursor 1 [M+H]⁺	435.30782
Precursor 2 [M+2H]²⁺	218.15755
Precursor 3

HDX	7
Precursor HDX 1 [M(D₇)+D]⁺	443.35803
Precursor HDX 2 [M(D₇)+2D]²⁺	222.68579
Precursor HDX 3

Rt	10.36
Rt HDX	8.64

Calculated MS/MS fragments

#	a	b	c	ta	z	y	tz
1	215.11789	197.10732	198.09134	248.13935	58.06513	41.03858	75.09167
2	288.17065	270.16009	271.14410	321.19212	115.12297	98.09643	148.14444
3	361.22342	343.21285	344.19687	378.24997	188.17574	171.14919	221.19720
4	418.28127	400.27070	401.25472	435.30782	261.22850	244.20195	278.25505

Additional MS/MS fragments

m/z	Annotation
114.09134	y2’
130.06513	a’
131.11789	z2’

Recorded MS/MS spectra

pdf	Precursor	Co-eluting	Spider	Source	Author
Data	435.30782		A. aperta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	HDX		A. aperta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	435.30782		A. potteri	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	HDX		A. potteri	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	435.30782		H. curta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	HDX		H. curta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	435.30782		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
Agelenopsis aperta	Agelenidae	2020 / Y. M. Forster
Agelenopsis potteri	Agelenidae	2020 / Y. M. Forster
Hololena curta	Agelenidae	2020 / Y. M. Forster
Hololena sp.	Agelenidae	2020 / Y. M. Forster

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