Spectrum VF-NPL-QEHF025101 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
65HCD
MX_UC_964_p13_D02_POS_QEHF_28.raw
7
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.1263257792205765
0.4348004045252611
334.2740478515625
[M+H]+
2.098602754394558 ppm
-7.015084375439073E-4 Da