Spectrum VF-NPL-LTQ001235 for 7-chloro-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-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/C11H11ClO5/c1-4-9(13)5-3-6(16-2)8(12)10(14)7(5)11(15)17-4/h3-4,9,13-14H,1-2H3
C11H11ClO5
258.029501132
O=C1OC(C)C(O)C2=CC(OC)=C(Cl)C(O)=C12
UPALKCDWIDYZDP-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_C1_495_p16_D09_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
257.0344829559326
M-H
47.689414243698494 ppm
0.012257823932600331 Da