Spectrum VF-NPL-QEHF003780 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-LHHVKLHASA-N

Mass Spectral Metadata

NameValue
12
65HCD
MX_C2_139_p04_E11_NEG_QEHF_470.raw
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.0933527436985018
0.3966099410208126
325.192138671875
[M-H]-
0.04120679255556469 ppm
-1.3400124998952379E-5 Da