Spectrum CCMSLIB00004722159 for Buprenorphine

Rating: (*)★(*)★(*)★(*)★(*)☆

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/t20-,21-,24-,26+,27-,28+,29-/m1/s1
C29H41NO4
467.303558792
OC1=CC=C2C3=C1OC4C5(OC)CCC6(CC5C(O)(C)C(C)(C)C)C(N(CCC346)CC7CC7)C2
RMRJXGBAOAMLHD-IHFGGWKQSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
Orbitrap
467.304
1
f.Francesca90/rette droga triplicata/file convertiti/180813_MIX60-100PPB.mzXML;
MS2
GNPS-LIBRARY
Manuel Sergi, Francesca90
positive
0.8556697080628869
0.21655705620965562
468.31
[M+H]+
3.264487198624391 ppm
-0.0015287919999877886 Da