Spectrum VF-NPL-QEHF026508 for Bixin

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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/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15+
C25H30O4
394.21440944
O=C(O)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC(=O)OC)C)C)C)C
RAFGELQLHMBRHD-IFNPSABLSA-N

Mass Spectral Metadata

NameValue
65HCD
NP_UC_2361_p5_A07_8.raw
12
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.79329266503961
0.7980371013277952
412.2482299804688
[M+NH4]+
11.545130300354003 ppm
-0.004759459531214816 Da