Spectrum CCMSLIB00000075331 for Amphotericin 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
InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1
C47H73NO17
923.4878498759999
O=C(O)C1C(O)CC2(O)OC1CC(OC3OC(C)C(O)C(N)C3O)C=CC=CC=CC=CC=CC=CC=CC(C)C(O)C(C)C(OC(=O)CC(O)CC(O)CCC(O)C(O)CC(O)C2)C
APKFDSVGJQXUKY-INPOYWNPSA-N

Mass Spectral Metadata

NameValue
DI-ESI
commercial
Ion Trap
923.488
1
Amphotericin_B_IT_925mz.mzXML
MS2
GNPS-LIBRARY
Roland Kersten, Dorrestein/Moore, mcruesemann
positive
1.7272008551198939
0.2888834011948141
925.0
[M+H]+
545.0595935135916 ppm
0.5041801240000723 Da