Spectrum VF-NPL-LTQ006294 for Totarol-19-Carboxylic Acid, Methyl Ester

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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/C21H30O3/c1-13(2)18-14-7-10-17-20(3,15(14)8-9-16(18)22)11-6-12-21(17,4)19(23)24-5/h8-9,13,17,22H,6-7,10-12H2,1-5H3/t17?,20-,21+/m1/s1
C21H30O3
330.21949481999997
O=C(OC)C1(C)CCCC2(C3=CC=C(O)C(=C3CCC12)C(C)C)C
VEJJMTHWRMKGKN-SJRAPUSDSA-N

Mass Spectral Metadata

NameValue
35
NP_C1_331_p1_G02_NEG_iTree_25.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.9179023640321442
0.872874982291201
329.2145366668701
M-H
7.040536221786301 ppm
0.002317846870141693 Da