CACOTHELINE(561-20-6) MS
Product NameCACOTHELINE
CAS561-20-6
Molecular FormulaC21H21N3O7
Molecular Weight427.41
InChIInChI=1/C21H21N3O7/c25-12-6-11-17(18(19(12)28)24(29)30)22-20-16-10-5-14-21(11,20)2-3-23(14)8-9(10)1-4-31-13(16)7-15(26)27/h1,6,10,13-14,16,20,22H,2-5,7-8H2,(H,26,27)/t10-,13-,14-,16-,20-,21+/s3
InChIKey IVEMPCACOMNRGI-YVTUGNLXNA-N
SmilesC([C@@H]1OCC=C2C[N@@]3CC[C@@]45[C@]3([H])C[C@]2([H])[C@]1([H])[C@]4([H])NC1=C(C(=O)C(=O)C=C51)N(=O)=O)C(=O)O |&1:1,7,10,11,14,16,18,r|
