Ageratriol

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Systematic / IUPAC Name: (1R,3S,5S,7R)-5-Isopropenyl-2,8-bis(methylene)-1,3,7-cyclodecanetriol

ID: Reference8014

Other Names: (1R,3S,5S,7R)-2,8-Dimethylidene-5-prop-1-en-2-yl-cyclodecane-1,3,7-triol;
1,3,7-Cyclodecanetriol, 2,8-bis(methylene)-5-(1-methylethenyl)-, (1R,3S,5S,7R)-

Formula: C15H24O3

Spectral Data

Ageratriol 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 Lumos with ETD LBP FAIMS
No. of Spectral Trees 1
No. of Spectra 162
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 5/31/2018 10:49:37 AM
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Identificators

InChI InChI=1S/C15H24O3/c1-9(2)12-7-14(17)10(3)5-6-13(16)11(4)15(18)8-12/h12-18H,1,3-8H2,2H3/t12-,13+,14+,15-/m0/s1
InChI Key QVMGKSVFLSTTEO-YJNKXOJESA-N
Canonical SMILES CC(=C)C1CC(C(=C)CCC(C(=C)C(C1)O)O)O
CAS
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Other Names (1R,3S,5S,7R)-2,8-Dimethylidene-5-prop-1-en-2-yl-cyclodecane-1,3,7-triol;
1,3,7-Cyclodecanetriol, 2,8-bis(methylene)-5-(1-methylethenyl)-, (1R,3S,5S,7R)-

In Other Databases

PubChem 181557
ChemIDPlus 038022978
ChemSpider 157933