Spectrum CCMSLIB00000848971 for NCGC00384828-01!

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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
n/a
n/a
InChI=1S/C29H35NO7/c1-17(31)34-16-28(4)23-8-11-29(5)24(27(23,3)10-9-25(28)35-18(2)32)13-20-22(37-29)14-21(36-26(20)33)19-7-6-12-30-15-19/h6-7,12,14-15,23-25H,8-11,13,16H2,1-5H3/t23-,24?,25+,27+,28+,29-/m1/s1
C29H35NO7
509.24135246
O=C1OC(=CC=2OC3(C)CCC4C(C)(COC(=O)C)C(OC(=O)C)CCC4(C)C3CC12)C=5C=NC=CC5
LNZRIIIDRGIMHV-CBDOUEBYSA-N

Mass Spectral Metadata

NameValue
1
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
509.241
positive
A10_GA10_01_2609.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.814893390983506
0.7024355751991733
527.275
[M+NH4]+
9.354625195512043 ppm
-0.004932459999963612 Da