CID 6479343

Chembl4285855

Structural Information

Molecular Formula
C20H19NO5
SMILES
CN1C/C(=C\C2=CC(=C(C=C2)O)O)/C(=O)/C(=C/C3=CC(=C(C=C3)O)O)/C1
InChI
InChI=1S/C20H19NO5/c1-21-10-14(6-12-2-4-16(22)18(24)8-12)20(26)15(11-21)7-13-3-5-17(23)19(25)9-13/h2-9,22-25H,10-11H2,1H3/b14-6+,15-7+
InChIKey
IPLNOVUYLYOZJR-MKFXEVHTSA-N
Compound name
(3E,5E)-3,5-bis[(3,4-dihydroxyphenyl)methylidene]-1-methylpiperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

353.1263 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.133576 184.1
[M+Na]+ 376.115518 191.2
[M-H]- 352.119024 187.7
[M+NH4]+ 371.160123 193.1
[M+K]+ 392.089458 184.3
[M+H-H2O]+ 336.123560 175.5
[M+HCOO]- 398.124501 197.4
[M+CH3COO]- 412.140151 206.6
[M+Na-2H]- 374.100966 181.9
[M]+ 353.12575142 179.3
[M]- 353.12684858 179.3
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.