Spectrum VF-NPL-QEHF003913 for butyrolactone i

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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/C24H24O7/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(29)30-3)20(21(27)22(28)31-24)16-7-9-18(25)10-8-16/h4-5,7-12,25-27H,6,13H2,1-3H3/t24-/m1/s1
C24H24O7
424.152203108
O=C1OC(C(=O)OC)(C(=C1O)C=2C=CC(O)=CC2)CC3=CC=C(O)C(=C3)CC=C(C)C
NGOLMNWQNHWEKU-XMMPIXPASA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C2_158_p25_F05_NEG_QEHF_560.raw
7
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.154508370030182
0.6853976569654342
423.1449279785156
[M-H]-
0.0020572517289678153 ppm
8.705156346877629E-7 Da