Spectrum CCMSLIB00000072493 for Malyngamide I

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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
ChemSpider ID:8871558
InChI=1S/C26H42ClNO5/c1-5-6-7-8-10-13-21(32-4)14-11-9-12-15-24(30)28(3)18-20(17-27)26-23(33-26)16-22(29)19(2)25(26)31/h9,11,17,19,21-23,29H,5-8,10,12-16,18H2,1-4H3/b11-9+,20-17-/t19-,21-,22-,23+,26+/m0/s1
ORRFIXSGNXBETO-WQNYIDMUSA-N
C26H42ClNO5
483.275151124
O=C(N(C)CC(=CCl)C12OC2CC(O)C(C1=O)C)CCC=CCC(OC)CCCCCCC

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
qTof
483.275
2
1H2_484MH_RH2_01_9785.mzXML
MS2
GNPS-LIBRARY
Dorrestein/Gerwick, Peng/Luzzatto/Garg, zhz077
positive
3.9099607408487866
0.6433351264016217
484.0
[M+H]+
584.9609999999798 ppm
-0.28312112399999023 Da