Spectrum CCMSLIB00000424806 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
1397-89-3
24891468
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
LC-ESI
Commercial
qTof
923.487
1
f.amcaraballor/20150108/20150108_COCULTURE_mzXML/AmpB_Blue_P1-A-3_01_17969.mzXML;
MS2
GNPS-LIBRARY
amcaraballor, Caraballo-Rodriguez A.M., Dorrestein P.C.
positive
5.122688456688919
0.8847536607311532
924.517
[M+H]+
22.909393770071325 ppm
0.021180124000125033 Da