CID 6479226

(3e,5e)-1-benzyl-3,5-bis(3,4,5-trihydroxybenzylidene)-4-piperidinone

Structural Information

Molecular Formula
C26H23NO7
SMILES
C\1N(C/C(=C\C2=CC(=C(C(=C2)O)O)O)/C(=O)/C1=C/C3=CC(=C(C(=C3)O)O)O)CC4=CC=CC=C4
InChI
InChI=1S/C26H23NO7/c28-20-8-16(9-21(29)25(20)33)6-18-13-27(12-15-4-2-1-3-5-15)14-19(24(18)32)7-17-10-22(30)26(34)23(31)11-17/h1-11,28-31,33-34H,12-14H2/b18-6+,19-7+
InChIKey
NWTLBBZJNRBRBK-JRGWAENISA-N
Compound name
(3E,5E)-1-benzyl-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

461.14746 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.15474 211.6
[M+Na]+ 484.13668 217.1
[M-H]- 460.14018 215.8
[M+NH4]+ 479.18128 214.2
[M+K]+ 500.11062 209.8
[M+H-H2O]+ 444.14472 201.2
[M+HCOO]- 506.14566 221.0
[M+CH3COO]- 520.16131 225.2
[M+Na-2H]- 482.12213 206.9
[M]+ 461.14691 206.4
[M]- 461.14801 206.4
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.