Spectrum VF-NPL-QEHF003497 for hydroquinidine

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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/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19-,20+/m0/s1
C20H26N2O2
326.199428072
OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C4)CC
LJOQGZACKSYWCH-WZBLMQSHSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C2_106_p24_D03_POS_QEHF_292.raw
8
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.773161927487629
0.5132940080398802
349.1886291503906
[M+Na]+
1.6292672839027957 ppm
-5.689216093855975E-4 Da