Spectrum VF-NPL-LTQ000686 for brucine

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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/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1
C23H26N2O4
394.189257312
O=C1N2C3=CC(OC)=C(OC)C=C3C45CCN6CC7=CCOC(C1)C(C7CC64)C25
RRKTZKIUPZVBMF-IBTVXLQLSA-N

Mass Spectral Metadata

NameValue
35
MX_C1_209_p1_G04_POS_iTree_02.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.9816425261515478
0.7725854393135962
395.1842041015625
M+H
32.95478488848827 ppm
-0.013023210437495436 Da