Spectrum WA000946 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/t20-,21-,24-,26+,27-,28+,29-/m1/s1
RMRJXGBAOAMLHD-IHFGGWKQSA-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
WA000946
2016.01.19 (Created 2007.08.01, modified 2011.05.06)
Nihon Waters K.K.
CC BY-NC
467.30356
ZQ, Waters
LC-ESI-Q
MS1
ESI
13.530 min
2.1 mm id - 3. 5{mu}m XTerra C18MS
35 C
60 V
ignore rel.int. < 5
positive
0.8620451117017904
0.4145560692249152