Spectrum VF-NPL-LTQ001527 for 3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]-7-hydroxychromen-4-one

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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
390.183109312
InChI=1S/C25H26O4/c1-16(2)5-4-6-17(3)7-8-19-13-18(9-12-23(19)27)22-15-29-24-14-20(26)10-11-21(24)25(22)28/h5,7,9-15,26-27H,4,6,8H2,1-3H3/b17-7+
C25H26O4
O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=C(C3)CC=C(C)CCC=C(C)C
ZBHUUXLHDOUMKM-REZTVBANSA-N

Mass Spectral Metadata

NameValue
35
MX_C1_626_p11_E04_01_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.0
NaN
389.20807961856616
M-H
82.85107184247848 ppm
0.032246306566150906 Da