Spectrum CB000109 for Hernandezine

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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
Alkaloids
InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)18-23-8-11-26(12-9-23)47-33-20-24(10-13-31(33)42-3)19-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1
FUZMQNZACIFDBL-KYJUHHDHSA-N
C39H44N2O7
652.314851748
O1C2=CC=C(C=C2)CC3C4=CC(OC=5C(OC)=C(OC)C(OC)=C6C5C(N(C)CC6)CC7=CC=C(OC)C1=C7)=C(OC)C=C4CCN3C

Mass Spectral Metadata

NameValue
CB000109
2018.04.04
Nogawa T, Okano A, CSRS, RIKEN
BY-CC
652.7947
ABSciex API3200 LC/MS system
LC-ESI-QQQ
MS1
positive
4.059203984997503
0.8275181653105539
[M+H]+
653.322821748
0.0 ppm
0.0 Da