Spectrum VF-NPL-QEHF026435 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
C22H28O6
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
388.18858861599995
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
45HCD
NP_UC_2345_p5_A05_2.raw
9
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.861647409883783
0.8206342832133459
389.1958618164062
[M+H]+
1.7903571494885206 ppm
-6.967995937543492E-4 Da