Spectrum VF-NPL-LTQ006358 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_NEG_iTree_10.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.1464792512135973
0.551339976735983
479.14923799954926
M-H
121.65179411343287 ppm
-0.05828936445072941 Da