Spectrum VF-NPL-QEHF004593 for reynosin

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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/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12+,13-,15-/m0/s1
C15H20O3
248.14124449999997
O=C1OC2C(C1=C)CCC3(C)C(O)CCC(=C)C23
FKBUODICGDOIGB-PFFFPCNUSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_C2_223_p09_D05_POS_QEHF_966.raw
12
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.62727442411642
0.7846623181244515
266.175048828125
[M+NH4]+
17.94184652551308 ppm
-0.004775671874995169 Da