CID 6479354

1-ethyl-3,5-bis(3,4,5-trihydroxybenzylidene)piperidin-4-one

Structural Information

Molecular Formula
C21H21NO7
SMILES
CCN1C/C(=C\C2=CC(=C(C(=C2)O)O)O)/C(=O)/C(=C/C3=CC(=C(C(=C3)O)O)O)/C1
InChI
InChI=1S/C21H21NO7/c1-2-22-9-13(3-11-5-15(23)20(28)16(24)6-11)19(27)14(10-22)4-12-7-17(25)21(29)18(26)8-12/h3-8,23-26,28-29H,2,9-10H2,1H3/b13-3+,14-4+
InChIKey
HMQUCDWVMXLNFE-NPJRDEIVSA-N
Compound name
(3E,5E)-1-ethyl-3,5-bis[(3,4,5-trihydroxyphenyl)methylidene]piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

399.1318 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.13908 194.9
[M+Na]+ 422.12102 201.7
[M-H]- 398.12452 196.3
[M+NH4]+ 417.16562 200.9
[M+K]+ 438.09496 195.3
[M+H-H2O]+ 382.12906 186.6
[M+HCOO]- 444.13000 204.9
[M+CH3COO]- 458.14565 213.8
[M+Na-2H]- 420.10647 190.2
[M]+ 399.13125 190.7
[M]- 399.13235 190.7
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.