Spectrum VF-NPL-LTQ005970 for 4-[(E)-3-hydroxy-8,10-dimethyl-2-(methylamino)dodec-6-enyl]phenol

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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/C21H35NO2/c1-5-16(2)14-17(3)8-6-7-9-21(24)20(22-4)15-18-10-12-19(23)13-11-18/h6,8,10-13,16-17,20-24H,5,7,9,14-15H2,1-4H3/b8-6+
C21H35NO2
333.26677936000004
OC1=CC=C(C=C1)CC(NC)C(O)CCC=CC(C)CC(C)CC
RNCWKUCWPBNWOH-SOFGYWHQSA-N

Mass Spectral Metadata

NameValue
35
MX_UC_964_p13_D02_POS_iTree_02.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.2458093662367413
0.8986614972813846
334.25209554036456
M+H
67.77465253839772 ppm
-0.022653819635479522 Da