Spectrum VF-NPL-LTQ001780 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
35
MX_C2_158_p25_F05_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.3138453562219267
0.28567435432787086
423.10572539782913
M-H
92.6522800749097 ppm
-0.039201710170857496 Da