Spectrum CCMSLIB00000424875 for Tolytoxin

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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
127999-44-4
C46H75NO13
849.52384146
O=CN(C=CC(C)C(OC)C(C(=O)CCC(C)C(O)C(C)C1OC(=O)C=CC(=CC(O)C(OC)CC2OC(CC=C2)CC(OC)C3(OC3)C(OC)CC(OC)C1C)C)C)C
InChI=1S/C46H75NO13/c1-28-16-19-42(51)60-45(33(6)43(52)29(2)17-18-36(49)31(4)44(57-12)30(3)20-21-47(7)27-48)32(5)38(53-8)25-41(56-11)46(26-58-46)40(55-10)24-35-15-13-14-34(59-35)23-39(54-9)37(50)22-28/h13-14,16,19-22,27,29-35,37-41,43-45,50,52H,15,17-18,23-26H2,1-12H3/b19-16+,21-20+,28-22+/t29-,30+,31-,32-,33-,34-,35-,37-,38+,39+,40-,41-,43-,44+,45-,46-/m0/s1
FTGOWEQDZZMPNJ-GUMZKTDUSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
qTof
849.524
1
f.philipwi/0_WilliamsFreshwaterCyanosStandardsConvertedTo_mzXML_v2/PW-19_P1-C-1_Tolytoxin_849_01_15538_Scan884-971.mzXML;
MS2
GNPS-LIBRARY
Philip Williams, Williams, philipwi
positive
6.065859269442815
0.8147104206375747
832.526
[M+H-H2O]-
11.44533624177425 ppm
0.009528540000019348 Da