CID 12046375

Chembl5280987

Structural Information

Molecular Formula
C29H25NO3
SMILES
COC1=CC=C(C=C1)/C=C/C(=O)N2C/C(=C\C3=CC=CC=C3)/C(=O)/C(=C/C4=CC=CC=C4)/C2
InChI
InChI=1S/C29H25NO3/c1-33-27-15-12-22(13-16-27)14-17-28(31)30-20-25(18-23-8-4-2-5-9-23)29(32)26(21-30)19-24-10-6-3-7-11-24/h2-19H,20-21H2,1H3/b17-14+,25-18+,26-19+
InChIKey
SCRAQSCFSKHCPD-KEQQFKETSA-N
Compound name
(3E,5E)-3,5-dibenzylidene-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

435.18344 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.19072 209.9
[M+Na]+ 458.17266 213.9
[M-H]- 434.17616 219.5
[M+NH4]+ 453.21726 216.5
[M+K]+ 474.14660 205.5
[M+H-H2O]+ 418.18070 197.2
[M+HCOO]- 480.18164 226.2
[M+CH3COO]- 494.19729 227.9
[M+Na-2H]- 456.15811 207.5
[M]+ 435.18289 205.8
[M]- 435.18399 205.8
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.