CID 6479349

Chembl4282635

Structural Information

Molecular Formula
C26H23NO5
SMILES
C\1N(C/C(=C\C2=CC(=C(C=C2)O)O)/C(=O)/C1=C/C3=CC(=C(C=C3)O)O)CC4=CC=CC=C4
InChI
InChI=1S/C26H23NO5/c28-22-8-6-18(12-24(22)30)10-20-15-27(14-17-4-2-1-3-5-17)16-21(26(20)32)11-19-7-9-23(29)25(31)13-19/h1-13,28-31H,14-16H2/b20-10+,21-11+
InChIKey
MRNIEEPMKYWDTA-CLVAPQHMSA-N
Compound name
(3E,5E)-1-benzyl-3,5-bis[(3,4-dihydroxyphenyl)methylidene]piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

429.15762 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.164896 205.4
[M+Na]+ 452.146838 210.8
[M-H]- 428.150344 211.4
[M+NH4]+ 447.191443 210.4
[M+K]+ 468.120778 202.6
[M+H-H2O]+ 412.154880 194.5
[M+HCOO]- 474.155821 217.6
[M+CH3COO]- 488.171471 221.0
[M+Na-2H]- 450.132286 202.4
[M]+ 429.15707142 199.8
[M]- 429.15816858 199.8
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.