Spectrum VF-NPL-LTQ001436 for 15-(1,3-dihydroxy-3-methylbutyl)-2,4,18-trihydroxy-7,9,13-trioxapentacyclo[10.8.0.0³,¹⁰.0⁴,⁸.0¹⁴,¹⁹]icosa-1(12),2,5,10,14,16,18-heptaen-20-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
InChI=1S/C22H20O9/c1-21(2,27)8-11(24)9-3-4-10(23)14-17(25)15-12(30-19(9)14)7-13-16(18(15)26)22(28)5-6-29-20(22)31-13/h3-7,11,20,23-24,26-28H,8H2,1-2H3
C22H20O9
428.11073222
O=C1C=2C(O)=CC=C(C2OC=3C=C4OC5OC=CC5(O)C4=C(O)C13)C(O)CC(O)(C)C
DTAYYQSEJFBYEB-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_C1_590_p25_H04_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.032192578536819
0.5760776467287315
427.1922073364258
M-H
207.7545304001509 ppm
0.08875111642578304 Da