Spectrum CCMSLIB00000005327 for Exemestane

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
C20H24O2
296.177630008
O=C1C=CC2(C(=C1)C(=C)CC3C2CCC4(C(=O)CCC34)C)C
InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
BFYIZQONLCFLEV-DAELLWKTSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
qTof
296.178
1
Exmestane.mgf
MS2
GNPS-SELLECKCHEM-FDA-PART1
Ed Esquenazi, l2sanchez, Sirenas
positive
1.9052118520467582
0.4277196467480672
593.362
[2M+H]+
2.07296051992251 ppm
-0.0012300160000222604 Da