Spectrum VF-NPL-QEHF026437 for Quassin

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/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1
C22H28O6
388.188588616
O=C1OC2CC3C(C=C(OC)C(=O)C3(C)C4C(=O)C(OC)=C(C)C(C1)C24C)C
IOSXSVZRTUWBHC-LBTVDEKVSA-N

Mass Spectral Metadata

NameValue
35HCD
NP_UC_2345_p5_A05_9.raw
9
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.9905257196242783
0.725384187925464
387.1813049316406
[M-H]-
0.01984692775949247 ppm
-7.684359388804296E-6 Da