Decarbamoyl-neosaxitoxin

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Systematic / IUPAC Name: (3aS,4R,6Z,10aS)-2-Amino-4-(hydroxymethyl)-6-imino-3a,4-dihydro-3H,8H-pyrrolo[1,2-c]purine-5,10,10(6H,9H)-triol

ID: Reference8269

Other Names: 1H,10H-Pyrrolo(1,2-c)purine-10,10-diol, 2-amino-3a,4,5,6,8,9-hexahydro-5-hydroxy-4-(hydroxymethyl)-6-imino-, (3aS-(3aα,4α,10aR*))-;
3H,10H-Pyrrolo[1,2-c]purine-10,10-diol, 2-amino-3a,4,5,6,8,9-hexahydro-5-hydroxy-4-(hydroxymethyl)-6-imino-, (3aS,4R,6Z,10aS)-

Formula: C9H16N6O4

Class: Natural Toxins

Spectral Data

Decarbamoyl-neosaxitoxin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion with FAIMS
No. of Spectral Trees 1
No. of Spectra 155
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 10/23/2018 12:27:28 PM
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Identificators

InChI InChI=1S/C9H16N6O4/c10-6-12-5-4(3-16)15(19)7(11)14-2-1-8(17,18)9(5,14)13-6/h4-5,11,16-19H,1-3H2,(H3,10,12,13)/b11-7-/t4-,5-,9-/m0/s1
InChI Key KUMXVBFFVVLQFX-OLGXDMFXSA-N
Canonical SMILES [H]/N=C\1/N2CCC([C@]23[C@H]([C@@H](N1O)CO)NC(=N3)N)(O)O
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Other Names 1H,10H-Pyrrolo(1,2-c)purine-10,10-diol, 2-amino-3a,4,5,6,8,9-hexahydro-5-hydroxy-4-(hydroxymethyl)-6-imino-, (3aS-(3aα,4α,10aR*))-;
3H,10H-Pyrrolo[1,2-c]purine-10,10-diol, 2-amino-3a,4,5,6,8,9-hexahydro-5-hydroxy-4-(hydroxymethyl)-6-imino-, (3aS,4R,6Z,10aS)-

In Other Databases

ChemSpider 102981
ChemIDPlus 068683589
PubChem 115073