Spectrum CCMSLIB00000078225 for Tretinoin (Aberela)

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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
302-79-4
C20H28O2
300.208930136
O=C(O)C=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
SHGAZHPCJJPHSC-YCNIQYBTSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
300.209
1
Plate3_61_88_GH1_01_16501.mzXML
MS2
GNPS-SELLECKCHEM-FDA-PART2
negarg, Garg_Neha, Dorrestein
positive
4.85672663222079
0.9219547082650301
301.216
[M+H]+
2.9883405927450273 ppm
-9.001359999842862E-4 Da