Spectrum CCMSLIB00000424996 for Dictazoline C

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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
C26H23BrN8O2
1221070-81-0
558.112734076
O=C1NC(=N)NC12CC=3C=4C=CC(Br)=CC4NC3C5(C(=O)N(C(=N)N5C)C)C2C6=CNC=7C=CC=CC76
InChI=1S/C26H23BrN8O2/c1-34-22(37)26(35(2)24(34)29)19(16-11-30-17-6-4-3-5-13(16)17)25(21(36)32-23(28)33-25)10-15-14-8-7-12(27)9-18(14)31-20(15)26/h3-9,11,19,29-31H,10H2,1-2H3,(H3,28,32,33,36)/t19-,25-,26+/m0/s1
FCLRMHVOEFMMCX-RRWZXMNXSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
qTof
558.113
1
f.philipwi/GNPS_Marine_Invertebrate_Secondary_Metabolites_UHManoa/GNPS_SpongeSpectraAlreadyConvertedTo_mzXML/PW-126_P2-C-8_Dictazoline_C_558amu_Scan436-487_01_15592.mzXML;
MS2
GNPS-LIBRARY
Philip Williams, Williams, philipwi
positive
4.27115188238513
0.7168256884041114
333.041
[M+H]+
678834.4500406857 ppm
-226.07970407600004 Da