Spectrum VF-NPL-QEHF002776 for HYDRASTINE (1R, 9S)

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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/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1
C21H21NO6
383.13688739200006
O=C1OC(C2=CC=C(OC)C(OC)=C12)C3C4=CC=5OCOC5C=C4CCN3C
JZUTXVTYJDCMDU-MOPGFXCFSA-N

Mass Spectral Metadata

NameValue
35HCD
NP_C1_178_p10_B03_POS_QEHF_132.raw
11
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.8192696564128337
0.5222646689808303
384.1441955566406
[M+H]+
1.7228826234862649 ppm
-6.618353594376458E-4 Da