Spectrum PB005806 for Rifampicin

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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
Natural Product
C43H58N4O12
822.4051232959999
O=C(OC1C(C)C(OC)C=COC2(OC3=C(C2=O)C=4C(=O)C(=CNN5CCN(C)CC5)C(N=C(O)C(=CC=CC(C)C(O)C(C)C(O)C1C)C)=C(O)C4C(O)=C3C)C)C
InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13?,28-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
FZYOVNIOYYPUPY-YVRGJHRRSA-N

Mass Spectral Metadata

NameValue
PB005806
2016.01.19 (Created 2009.02.19, modified 2013.06.04)
Heinz T, Institute of Plant Biochemistry, Halle, Germany
CC BY-SA
822.40512
micrOTOF-Q
LC-ESI-QTOF
MS2
15 eV
ESI
positive
2.573559600967824
0.5404169684274919
[M+H]+
823.4130932959999
0.0 ppm
0.0 Da