PubChemLite - Chembl5277963 (C28H22N2O4)

Structural Information

Molecular Formula

SMILES

C\1N(C/C(=C\C2=CC=CC=C2)/C(=O)/C1=C/C3=CC=CC=C3)C(=O)/C=C/C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C28H22N2O4/c31-27(16-13-21-11-14-26(15-12-21)30(33)34)29-19-24(17-22-7-3-1-4-8-22)28(32)25(20-29)18-23-9-5-2-6-10-23/h1-18H,19-20H2/b16-13+,24-17+,25-18+

InChIKey

YSBQKCQRMCVOIC-LMHBQWJQSA-N

Compound name

(3E,5E)-3,5-dibenzylidene-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	451.16524	212.8
[M+Na]+	473.14718	214.7
[M-H]-	449.15068	222.3
[M+NH4]+	468.19178	217.4
[M+K]+	489.12112	202.6
[M+H-H2O]+	433.15522	204.3
[M+HCOO]-	495.15616	229.9
[M+CH3COO]-	509.17181	224.0
[M+Na-2H]-	471.13263	212.5
[M]+	450.15741	205.6
[M]-	450.15851	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.16524

212.8

[M+Na]+

473.14718

214.7

[M-H]-

449.15068

222.3

[M+NH4]+

468.19178

217.4

[M+K]+

489.12112

202.6

[M+H-H2O]+

433.15522

204.3

[M+HCOO]-

495.15616

229.9

[M+CH3COO]-

509.17181

224.0

[M+Na-2H]-

471.13263

212.5

[M]+

450.15741

205.6

[M]-

450.15851

205.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl5277963

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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