Spectrum VF-NPL-QEHF011667 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
326.35486609199995
OCCCCCCCCCCCCCCCCCCCCCC
NOPFSRXAKWQILS-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
65HCD
NP_C2_57_p10_F05_POS_QEHF_1972.raw
11
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.66788200629594
0.6835442417237498
349.3440551757812
[M+Na]+
1.6628770696782016 ppm
-5.80916218780203E-4 Da