Spectrum CCMSLIB00000427297 for Microsclerodermin D

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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
206535-30-0
24124771
InChI=1S/C40H49ClN8O12/c1-49-20-33(55)45-27(12-22-17-42-26-13-23(41)10-11-25(22)26)38(59)44-19-32(54)43-18-24(50)14-30(52)47-35(36(57)28(51)9-5-8-21-6-3-2-4-7-21)37(58)39(60)46-29-15-31(53)48-40(29,61)16-34(49)56/h2-8,10-11,13,17,24,27-29,35-37,42,50-51,57-58,61H,9,12,14-16,18-20H2,1H3,(H,43,54)(H,44,59)(H,45,55)(H,46,60)(H,47,52)(H,48,53)/b8-5+/t24-,27-,28+,29-,35-,36-,37+,40-/m1/s1
C40H49ClN8O12
868.315846688
O=C1N(C)CC(O)=NC(C(O)=NCC(O)=NCC(O)CC(O)=NC(C(O)C(O)=NC2CC(O)=NC2(O)C1)C(O)C(O)CC=CC=3C=CC=CC3)CC4=CNC=5C=C(Cl)C=CC54
VXSZBEKMOUAWID-IQEALIBRSA-N

Mass Spectral Metadata

NameValue
Hybrid Ft
LC-ESI
Isolated
868.316
1
microscleroderminD_M-H2O+H_orbi_spec762.mzXML
MS2
GNPS-LIBRARY
mwang87, Thomas Hoffmann, Rolf Mueller
positive
1.9882635737587675
0.37526320833705784
851.313
[M+H-H2O]-
5.313335988126913 ppm
0.004523312000060287 Da