Spectrum VF-NPL-QEHF003844 for betulin

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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/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1
C30H50O2
442.38108084
OCC12CCC(C(=C)C)C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1
FVWJYYTZTCVBKE-ROUWMTJPSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C2_147_p14_B04_POS_QEHF_504.raw
13
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.6775188305009685
0.7162159662344992
481.3442077636719
[M+K]+
280.8241465210854 ppm
-0.13517307632810116 Da