Spectrum VF-NPL-LTQ001880 for sclareol

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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/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3
C20H36O2
308.271530392
OC(C=C)(C)CCC1C(O)(C)CCC2C(C)(C)CCCC12C
XVULBTBTFGYVRC-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_C2_227_p02_G10_NEG_iTree_06.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.0
NaN
307.2781879094642
M-H
45.34496105622317 ppm
0.013933517464181477 Da