Spectrum VF-NPL-QEHF004637 for sclareol

Rating: (*)★(*)★(*)★(*)★(*)☆
  • 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
45HCD
MX_C2_227_p02_G10_POS_QEHF_996.raw
17
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.9846586748187085
0.6548868533467109
326.3053283691406
[M+NH4]+
14.655055997056852 ppm
-0.00478202285938778 Da