Azaspiracid-1

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Systematic / IUPAC Name: (4E)-5-[(2R,3aS,5R,5'R,6S,6''S,7aS)-2-{(S)-Hydroxy[(2R,3R,5S,6S)-2-hydroxy-3,5-dimethyl-6-{3-[(1'R,2R,2'S,3R,5S,6'S,8'R,10'R)-3,5,10'-trimethyl-8'H-spiro[piperidine-2,4'-[3,7,12]trioxatricyclo[6.3.1.02,6]dodecan]-8'-yl]-1-propen-2-yl}tetrahydro-2H-pyran-2-yl]methyl}-6-methyl-2,3,3',3a,4',5'',6,6'',7,7a-decahydrodispiro[furo[3,2-b]pyran-5,2'-furan-5',2'

ID: Reference8270

Other Names: Azaspiracid

Formula: C47H71NO12

Class: Natural Toxins

Spectral Data

Azaspiracid-1 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 1092
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 10/25/2018 10:21:55 AM
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Identificators

InChI InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-11,14,26-28,30-38,40-42,48,51-52H,4,9,12-13,15-25H2,1-3,5-7H3,(H,49,50)/b11-8+/t26-,27+,28+,30-,31+,32-,33-,34+,35+,36-,37-,38+,40+,41+,42+,43+,44-,45-,46-,47-/m1/s1
InChI Key AHFHSIVCLPAESC-KFBGSVPSSA-N
Canonical SMILES CC1CC2C3C(CC4(O3)C(CC(CN4)C)C)OC(C1)(O2)CC(=C)C5C(CC(C(O5)(C(C6CC7C(O6)CC(C8(O7)CCC9(O8)C=CCC(O9)C=CCCC(=O)O)C)O)O)C)C
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Other Names Azaspiracid

In Other Databases

PubChem 21775225
ChemSpider 29394109
Wikipedia Azaspiracid