CID 6479346

3,5-bis(3,4-dihydroxybenzylidene)-1-ethylpiperidin-4-one

Structural Information

Molecular Formula
C21H21NO5
SMILES
CCN1C/C(=C\C2=CC(=C(C=C2)O)O)/C(=O)/C(=C/C3=CC(=C(C=C3)O)O)/C1
InChI
InChI=1S/C21H21NO5/c1-2-22-11-15(7-13-3-5-17(23)19(25)9-13)21(27)16(12-22)8-14-4-6-18(24)20(26)10-14/h3-10,23-26H,2,11-12H2,1H3/b15-7+,16-8+
InChIKey
DYVJJJWXBDFUBY-BGPOSVGRSA-N
Compound name
(3E,5E)-3,5-bis[(3,4-dihydroxyphenyl)methylidene]-1-ethylpiperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

367.14197 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.149246 188.4
[M+Na]+ 390.131188 195.1
[M-H]- 366.134694 191.8
[M+NH4]+ 385.175793 196.8
[M+K]+ 406.105128 188.0
[M+H-H2O]+ 350.139230 179.6
[M+HCOO]- 412.140171 201.3
[M+CH3COO]- 426.155821 209.6
[M+Na-2H]- 388.116636 185.7
[M]+ 367.14142142 183.9
[M]- 367.14251858 183.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.