Spectrum CO000094 for Buprenorphine

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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/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3
RMRJXGBAOAMLHD-UHFFFAOYSA-N
C29H41NO4
467.30355879200005
OC1=CC=C2C3=C1OC4C5(OC)CCC6(CC5C(O)(C)C(C)(C)C)C(N(CCC346)CC7CC7)C2

Mass Spectral Metadata

NameValue
CO000094
2016.01.19 (Created 2008.07.15, modified 2012.11.20)
Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
CC BY-SA
Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g
467.30356
Micromass Q-TOF II
LC-ESI-QTOF
MS2
40 eV
ESI
positive
2.19607839932592
0.6227606009073503
468.3115
[M+H]+
0.06148044629110939 ppm
-2.879200002325888E-5 Da