Spectrum CCMSLIB00000846994 for NCGC00384571-01!(E)-3-(4-hydroxyphenyl)-N-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propyl]prop-2-enamide

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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
n/a
n/a
InChI=1S/C46H50N4O8/c51-39-17-5-35(6-18-39)13-25-43(55)47-29-3-33-49(45(57)27-15-37-9-21-41(53)22-10-37)31-1-2-32-50(46(58)28-16-38-11-23-42(54)24-12-38)34-4-30-48-44(56)26-14-36-7-19-40(52)20-8-36/h5-28,51-54H,1-4,29-34H2,(H,47,55)(H,48,56)/b25-13+,26-14+,27-15+,28-16+
C46H50N4O8
786.36286456
O=C(C=CC1=CC=C(O)C=C1)N(CCCN=C(O)C=CC2=CC=C(O)C=C2)CCCCN(C(=O)C=CC3=CC=C(O)C=C3)CCCN=C(O)C=CC4=CC=C(O)C=C4
KKJYIHSXTUGJLP-BRJCPHQQSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
786.363
1
negative
C12_GC12_01_3218.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.67000564523512
0.7636207267675078
785.356
[M-H]-
0.5238898028327158 ppm
4.1143999999349035E-4 Da