PubChemLite - Oprea1_195889 (C28H28ClN3O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(NC(=C(C1C2=CN(N=C2C3=CC=C(C=C3)Cl)C4=CC=CC=C4)C(=O)OCC)C)C

InChI

InChI=1S/C28H28ClN3O4/c1-5-35-27(33)23-17(3)30-18(4)24(28(34)36-6-2)25(23)22-16-32(21-10-8-7-9-11-21)31-26(22)19-12-14-20(29)15-13-19/h7-16,25,30H,5-6H2,1-4H3

InChIKey

PPKURVBHXAGUOP-UHFFFAOYSA-N

Compound name

diethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-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]+	506.18410	223.1
[M+Na]+	528.16604	230.4
[M-H]-	504.16954	231.1
[M+NH4]+	523.21064	227.3
[M+K]+	544.13998	223.0
[M+H-H2O]+	488.17408	211.1
[M+HCOO]-	550.17502	233.2
[M+CH3COO]-	564.19067	240.2
[M+Na-2H]-	526.15149	216.8
[M]+	505.17627	228.5
[M]-	505.17737	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.18410

223.1

[M+Na]+

528.16604

230.4

[M-H]-

504.16954

231.1

[M+NH4]+

523.21064

227.3

[M+K]+

544.13998

223.0

[M+H-H2O]+

488.17408

211.1

[M+HCOO]-

550.17502

233.2

[M+CH3COO]-

564.19067

240.2

[M+Na-2H]-

526.15149

216.8

[M]+

505.17627

228.5

[M]-

505.17737

228.5

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

Oprea1_195889

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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