Spectrum CCMSLIB00000845726 for NCGC00380154-01!

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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/C24H21N5O4/c1-12-19(30)29-16-10-6-4-8-14(16)24(23(29)25-12)11-17-21(32)27(2)22(33-24)18-26-15-9-5-3-7-13(15)20(31)28(17)18/h3-10,12,17,22-23,25H,11H2,1-2H3
C24H21N5O4
443.159354152
O=C1C=2C=CC=CC2N=C3N1C4C(=O)N(C)C3OC5(C=6C=CC=CC6N7C(=O)C(NC75)C)C4
BOZGEGDMHAOPIQ-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
443.159
1
positive
E12_RE12_01_2768.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.5599646955119084
0.5571050982352349
426.155
[M-H2O+H]+
7.076880477669749 ppm
0.003015847999961352 Da