Spectrum VF-NPL-QEHF026501 for Bixin

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/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
45HCD
NP_UC_2361_p5_A07_4.raw
11
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.914951630040112
0.804803211054798
417.20361328125
[M+Na]+
1.357032230775205 ppm
-5.661587500185306E-4 Da