Spectrum VF-NPL-LTQ006355 for Anthothecol

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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/C28H32O7/c1-14(29)34-17-12-26(5)16(15-8-10-33-13-15)11-19-28(26,35-19)27(6)21(17)25(4)9-7-18(30)24(2,3)22(25)20(31)23(27)32/h7-10,13,16-17,19,21,31H,11-12H2,1-6H3/t16-,17+,19+,21+,25+,26-,27-,28+/m0/s1
C28H32O7
480.214803364
O=C(OC1CC2(C)C(C3=COC=C3)CC4OC42C5(C(=O)C(O)=C6C(C=CC(=O)C6(C)C)(C)C15)C)C
AJTULIWKBMDPCJ-JOLKNDTNSA-N

Mass Spectral Metadata

NameValue
35
NP_C1_450_p2_A02_POS_iTree_09.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.381522706947918
0.2370533861544906
519.16820441352
M-H
76970.57853275459 ppm
39.96067704952003 Da