Spectrum VF-NPL-QEHF011662 for DOCOSANOL

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/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3
C22H46O
326.354866092
OCCCCCCCCCCCCCCCCCCCCCC
NOPFSRXAKWQILS-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35HCD
NP_C2_57_p10_F05_NEG_QEHF_1980.raw
8
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
0.8185111111250951
0.16980566383622786
325.3475646972656
[M-H]-
0.07805417082862619 ppm
-2.5394734393557883E-5 Da