Spectrum CCMSLIB00000478589 for Epothilon E

Rating: (*)★(*)★(*)★(*)☆( )☆

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
201049-37-8
8698639
InChI=1S/C26H39NO7S/c1-14-7-6-8-18-20(33-18)10-19(15(2)9-17-13-35-22(12-28)27-17)34-23(30)11-21(29)26(4,5)25(32)16(3)24(14)31/h9,13-14,16,18-21,24,28-29,31H,6-8,10-12H2,1-5H3/b15-9+/t14-,16+,18+,19-,20-,21-,24-/m0/s1
C26H39NO7S
509.24472358800006
O=C1OC(C(=CC=2N=C(SC2)CO)C)CC3OC3CCCC(C)C(O)C(C(=O)C(C)(C)C(O)C1)C
FCCNKYGSMOSYPV-OKOHHBBGSA-N

Mass Spectral Metadata

NameValue
DI-ESI
Isolated
qTof
509.245
1
464_EpothilonE.mgf
MS2
GNPS-LIBRARY
HIPS Germany, mwang87, Rolf Mueller
positive
3.6330042780379306
0.7185181294380654
510.252
[M+H]+
1.359304814183834 ppm
-6.935880000469297E-4 Da