Spectrum VF-NPL-QEHF026497 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
35HCD
NP_UC_2361_p5_A07_9.raw
11
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.297818276217963
0.7566351539027761
393.2071228027344
[M-H]-
0.027052576148835248 ppm
-1.0637265631885384E-5 Da