Spectrum MoNA001191 for Sclareol

Rating: (*)★(*)★(*)★(*)☆( )☆

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/t15-,16+,18-,19-,20+/m0/s1
XVULBTBTFGYVRC-HHUCQEJWSA-N
C20H36O2
308.271530392
OC(C=C)(C)CCC1C(O)(C)CCC2C(C)(C)CCCC12C

Mass Spectral Metadata

NameValue
308.271515
C20H36O2
Orbitrap
Thermo Q Exactive HF
HCD 20%
ACQUITY UPLC CSH C18
1.55
West Coast Metabolomics Center, UC Davis
Liquid Chromatography (LC)
MS2
Electrospray Ionization (ESI)
Tong Shen, Prema Sambandaswami Karunanithi, Oliver Fiehn
positive
2.235692233924632
0.7462924019149133
273.2565
[M+H-2H2O]+