Spectrum VF-NPL-QEHF002732 for alpha-TOCHOPHERYL ACETATE

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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/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3
C31H52O3
472.39164552399996
O=C(OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C
ZAKOWWREFLAJOT-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
MS2
45HCD
NP_C1_16_p9_E06_POS_QEHF_58.raw
6
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
direct injection
3.936238670921376
0.7746359841081869
495.3808288574219
[M+Na]+
1.184273883699705 ppm
-5.86666578101358E-4 Da