Spectrum VF-NPL-QEHF003916 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_POS_QEHF_552.raw
11
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
5.176160780211059
0.8040323799106169
447.1414184570312
[M+Na]+
1.2404374676869727 ppm
-5.546509688088008E-4 Da