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]+ 430.16490 205.4
[M+Na]+ 452.14684 210.8
[M-H]- 428.15034 211.4
[M+NH4]+ 447.19144 210.4
[M+K]+ 468.12078 202.6
[M+H-H2O]+ 412.15488 194.5
[M+HCOO]- 474.15582 217.6
[M+CH3COO]- 488.17147 221.0
[M+Na-2H]- 450.13229 202.4
[M]+ 429.15707 199.8
[M]- 429.15817 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.