Spectrum CCMSLIB00000223998 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
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-HXSTXIQVSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Crude
Hybrid FT
923.488
1
f.amcaraballor/20140930_Rice1_RLe7vsFLe4_LTQ-FT.mzXML/20140930_R1-A7-A-e2_IT2FT.mzXML;
MS2
GNPS-LIBRARY
Monica T Pupo, Mauricio Caraballo, amcaraballor
positive
2.9804696120981395
0.4658006394515799
924.0
[M+H]+
536.6015974025192 ppm
-0.4958198759999277 Da