Spectrum VF-NPL-QEHF003608 for arctiin

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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/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1
C27H34O11
534.210111908
O=C1OCC(CC2=CC=C(OC)C(OC)=C2)C1CC3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC)=C3
XOJVHLIYNSOZOO-SWOBOCGESA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C2_123_p17_E09_POS_QEHF_346.raw
15
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.7956031857959083
0.49336263216125076
552.243896484375
[M+NH4]+
8.683524898322867 ppm
-0.004795423625068906 Da