Spectrum CCMSLIB00000424860 for Scytophycin B

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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
C45H73NO12
819.513276776
O=CN(C=CC(C)C(OC)C(C(=O)CCC(C)C(O)C(C)C1OC(=O)C=CC(=CCC(O)CC2OC(CC=C2)CC(OC)C3(OC3)C(OC)CC(OC)C1C)C)C)C
InChI=1S/C45H73NO12/c1-28-15-18-34(48)23-35-13-12-14-36(57-35)24-39(53-9)45(26-56-45)40(54-10)25-38(52-8)32(5)44(58-41(50)20-16-28)33(6)42(51)29(2)17-19-37(49)31(4)43(55-11)30(3)21-22-46(7)27-47/h12-13,15-16,20-22,27,29-36,38-40,42-44,48,51H,14,17-19,23-26H2,1-11H3/b20-16+,22-21+,28-15+/t29-,30+,31-,32-,33-,34-,35-,36-,38+,39-,40-,42-,43+,44-,45-/m0/s1
LGYQYCWMQRMLJJ-DAAXTDNESA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
qTof
819.513
1
f.philipwi/0_WilliamsFreshwaterCyanosStandardsConvertedTo_mzXML_v2/PW-15_P1-B-6_Scytophycin_B_819amu_01_15533_Scan883-910.mzXML;
MS2
GNPS-LIBRARY
Philip Williams, Williams, philipwi
positive
3.3843802629900663
0.4881941149682954
842.507
[M+Na]+
4.692215020087576 ppm
0.003953223999928923 Da