Spectrum CCMSLIB00000079685 for MLS002639247-01!

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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
C16H23NO6
325.152537456
O=C1OC2CCN3CC=C(COC(=O)C(O)(C)C(O)(C)C1C)C32
InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3
QVCMHGGNRFRMAD-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
1
LC-ESI
NIH Natural Product Library
qTof
325.153
p1-G09-2_GG9_01_17969.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY
vphelan, Dorrestein, VVP/LMS
positive
2.85427066430634
0.8163204609542506
326.16
[M+H]+
1.5558498895628254 ppm
-5.074559999798112E-4 Da