Spectrum VF-NPL-LTQ007620 for Triptophenolide

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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/C20H24O3/c1-11(2)12-4-6-16-14(18(12)21)5-7-17-15-10-23-19(22)13(15)8-9-20(16,17)3/h4,6,11,17,21H,5,7-10H2,1-3H3/t17-,20+/m0/s1
C20H24O3
312.17254462799997
O=C1OCC2=C1CCC3(C4=CC=C(C(O)=C4CCC23)C(C)C)C
KPXIBWGPZSPABK-FXAWDEMLSA-N

Mass Spectral Metadata

NameValue
35
NP_UC_2460_p06_D09_NEG_iTree_04.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.2904759100215937
0.6205877319249419
311.1836791992188
M-H
59.16303601194944 ppm
0.018410571218794303 Da