Spectrum VF-NPL-LTQ002743 for methyl 3-(3,4-dihydroxyphenyl)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate

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/C25H26O8/c1-14(2)5-7-16-11-15(6-9-18(16)26)13-25(24(30)32-4)21(22(31-3)23(29)33-25)17-8-10-19(27)20(28)12-17/h5-6,8-12,26-28H,7,13H2,1-4H3
C25H26O8
454.16276779199995
O=C1OC(C(=O)OC)(C(C=2C=CC(O)=C(O)C2)=C1OC)CC3=CC=C(O)C(=C3)CC=C(C)C
ABJOCPBDVGJFLG-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_C2_716_p04_F03_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.7931721753217611
0.721976427446806
453.2158889770508
M-H
133.26360906529396 ppm
0.06039718505081737 Da