Spectrum NGA01309 for 6-Benzoylheteratisine

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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
C29H37NO6
495.26208790400005
O=C(OC1C2C3N(CC)CC4(C)CCC(OC)C3(C5CC6OC(=O)C5C2(O)CC6)C14)C=7C=CC=CC7
InChI=1S/C29H37NO6/c1-4-30-15-27(2)12-11-19(34-3)29-18-14-17-10-13-28(33,20(18)26(32)35-17)21(24(29)30)22(23(27)29)36-25(31)16-8-6-5-7-9-16/h5-9,17-24,33H,4,10-15H2,1-3H3/t17-,18-,19-,20?,21-,22+,23-,24?,27-,28+,29-/m0/s1
XVVZJDDPRFFKTQ-PBCRGHHCSA-N

Mass Spectral Metadata

NameValue
NGA01309
2018.04.04
Nogawa T, Okano A, CSRS, RIKEN
BY-CC
495.6213
Agilent 6410 Triple Quadrupole LC/MS system
LC-ESI-QQQ
MS2
positive
2.3677954850141063
0.8540017010172822
[M+H]+
496.27005790400005
0.0 ppm
0.0 Da