PubChemLite - 421580-73-6 (C33H28ClNO5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OCC2=CC=CC=C2)C3=CC=C(O3)C4=CC=C(C=C4)Cl)C(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C33H28ClNO5/c1-21-29(32(36)38-19-23-9-5-3-6-10-23)31(28-18-17-27(40-28)25-13-15-26(34)16-14-25)30(22(2)35-21)33(37)39-20-24-11-7-4-8-12-24/h3-18,31,35H,19-20H2,1-2H3

InChIKey

RWJGNDBFXMLSPD-UHFFFAOYSA-N

Compound name

dibenzyl 4-[5-(4-chlorophenyl)furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

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]+	554.17288	236.8
[M+Na]+	576.15482	242.2
[M-H]-	552.15832	250.2
[M+NH4]+	571.19942	239.3
[M+K]+	592.12876	236.2
[M+H-H2O]+	536.16286	224.6
[M+HCOO]-	598.16380	248.1
[M+CH3COO]-	612.17945	243.1
[M+Na-2H]-	574.14027	231.0
[M]+	553.16505	241.7
[M]-	553.16615	241.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.17288

236.8

[M+Na]+

576.15482

242.2

[M-H]-

552.15832

250.2

[M+NH4]+

571.19942

239.3

[M+K]+

592.12876

236.2

[M+H-H2O]+

536.16286

224.6

[M+HCOO]-

598.16380

248.1

[M+CH3COO]-

612.17945

243.1

[M+Na-2H]-

574.14027

231.0

[M]+

553.16505

241.7

[M]-

553.16615

241.7

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

421580-73-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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