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]+ 368.14925 188.4
[M+Na]+ 390.13119 195.1
[M-H]- 366.13469 191.8
[M+NH4]+ 385.17579 196.8
[M+K]+ 406.10513 188.0
[M+H-H2O]+ 350.13923 179.6
[M+HCOO]- 412.14017 201.3
[M+CH3COO]- 426.15582 209.6
[M+Na-2H]- 388.11664 185.7
[M]+ 367.14142 183.9
[M]- 367.14252 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.