Spectrum CCMSLIB00000078217 for Erythromycin (E-Mycin)

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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
114-07-8
C37H67NO13
733.4612412039999
O=C1OC(CC)C(O)(C)C(O)C(C(=O)C(C)CC(O)(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)C(OC3OC(C)C(O)C(OC)(C)C3)C1C)C
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19?,20+,21+,22-,23-,24-,25-,26-,28-,29+,30-,31-,32-,34-,35+,36-,37-/m1/s1
ULGZDMOVFRHVEP-IKHZKFQISA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
733.461
1
Plate3_61_88_GH1_01_16501.mzXML
MS2
GNPS-SELLECKCHEM-FDA-PART2
negarg, Garg_Neha, Dorrestein
positive
4.687211259674499
0.5991389565145787
734.469
[M+H]+
0.28756012821644605 ppm
-2.112039998110049E-4 Da