Spectrum CCMSLIB00000424924 for Symplostatin

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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
C43H70N6O6S
798.5077549599999
O=C(NC(C(=O)N(C)C(C(OC)CC(=O)N1CCCC1C(OC)C(C(=O)NC(C2=NC=CS2)CC=3C=CC=CC3)C)C(C)CC)C(C)C)C(N(C)C)C(C)CC
InChI=1S/C43H70N6O6S/c1-13-28(5)37(48(10)43(53)36(27(3)4)46-41(52)38(47(8)9)29(6)14-2)34(54-11)26-35(50)49-23-18-21-33(49)39(55-12)30(7)40(51)45-32(42-44-22-24-56-42)25-31-19-16-15-17-20-31/h15-17,19-20,22,24,27-30,32-34,36-39H,13-14,18,21,23,25-26H2,1-12H3,(H,45,51)(H,46,52)/t28-,29-,30+,32-,33-,34+,36-,37-,38-,39+/m0/s1
OJSUENRPBJADBN-KJTFKGMVSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Lysate
qTof
798.508
0
f.tal_lk/Standard_spectra/A2049_031B11_I_RB11_01_18772.mzXML;
MS2
GNPS-LIBRARY
Luzzatto-Knaan, Dorrestein, tal_lk
positive
5.0444177531748755
0.7014485607340811
799.518
[M+H]+
2.845514422547006 ppm
0.002275040000085937 Da