Spectrum CCMSLIB00005722569 for NCGC00380154-01! [IIN-based: Match]

Rating: (*)★(*)★(*)★(*)★(*)☆

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
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
Commercial
Orbitrap
443.159
1
MSV0000083472_NIH_NP_QE_Pos2_0i1min_r80_mergeMSMS.mgf
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
Pieter Dorrestein, mpanitchpakdi, lfnothias/robinschmid
positive
2.694654783243783
0.6131951214815322
444.167
[M+H]+
0.7297975761791956 ppm
-3.2415200001878475E-4 Da