CID 12046374

Chembl5279342

Structural Information

Molecular Formula
C29H25NO2
SMILES
CC1=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/C29H25NO2/c1-22-12-14-23(15-13-22)16-17-28(31)30-20-26(18-24-8-4-2-5-9-24)29(32)27(21-30)19-25-10-6-3-7-11-25/h2-19H,20-21H2,1H3/b17-16+,26-18+,27-19+
InChIKey
LMVDJLVGGWACCE-AMZOLZMWSA-N
Compound name
(3E,5E)-3,5-dibenzylidene-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

419.18854 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.19582 206.7
[M+Na]+ 442.17776 210.9
[M-H]- 418.18126 216.3
[M+NH4]+ 437.22236 214.1
[M+K]+ 458.15170 201.7
[M+H-H2O]+ 402.18580 194.3
[M+HCOO]- 464.18674 222.9
[M+CH3COO]- 478.20239 213.9
[M+Na-2H]- 440.16321 204.2
[M]+ 419.18799 201.2
[M]- 419.18909 201.2
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.