Spectrum VF-NPL-LTQ001013 for [2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C15H26O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,12-13,16-17H,4,6-10H2,1-3H3
C15H26O2
238.193280072
OCC1=CCC2C(C)(C)CCCC2(C)C1CO
KUTDAKOPPDXZDV-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_C1_409_p16_B04_NEG_iTree_03.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.6024355228781888
0.5483604444371769
236.90707634819879
M-H
1177.3718544027706 ppm
-0.27892772380121755 Da