Spectrum VF-NPL-LTQ001808 for 1',2'-dihydro-2',6-dihydroxyrotenone

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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/C23H24O8/c1-22(2,25)18-7-12-14(30-18)6-5-11-20(12)31-19-10-29-15-9-17(28-4)16(27-3)8-13(15)23(19,26)21(11)24/h5-6,8-9,18-19,25-26H,7,10H2,1-4H3/t18-,19-,23-/m1/s1
C23H24O8
428.147117728
O=C1C2=CC=C3OC(CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14O)C(O)(C)C
NSFCLBVWJYYZMR-DNVFCKCGSA-N

Mass Spectral Metadata

NameValue
35
MX_C2_178_p21_G02_POS_iTree_02.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.9037993543474122
0.8226736253270234
451.19573765175016
M-H
53315.87583018656 ppm
24.055895923750143 Da