CID 11973883

Chembl393391

Structural Information

Molecular Formula
C29H23N3O5
SMILES
C\1N(C/C(=C\C2=CC=CC=C2)/C(=O)/C1=C/C3=CC=CC=C3)C(=O)/C=C/C(=O)NC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C29H23N3O5/c33-27(30-25-11-13-26(14-12-25)32(36)37)15-16-28(34)31-19-23(17-21-7-3-1-4-8-21)29(35)24(20-31)18-22-9-5-2-6-10-22/h1-18H,19-20H2,(H,30,33)/b16-15+,23-17+,24-18+
InChIKey
RPYHIXYMXPRNOP-PVZJMEAYSA-N
Compound name
(E)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-N-(4-nitrophenyl)-4-oxobut-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

493.16376 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.17104 220.2
[M+Na]+ 516.15298 220.2
[M-H]- 492.15648 229.4
[M+NH4]+ 511.19758 222.3
[M+K]+ 532.12692 208.9
[M+H-H2O]+ 476.16102 211.4
[M+HCOO]- 538.16196 237.2
[M+CH3COO]- 552.17761 233.3
[M+Na-2H]- 514.13843 219.7
[M]+ 493.16321 212.6
[M]- 493.16431 212.6
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.