PubChemLite - Chembl1817979 (C34H33N3O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N(C(=C(C1C2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4)C(=O)OCC)C)C5=CC=CC=C5)C

InChI

InChI=1S/C34H33N3O4/c1-5-40-33(38)29-23(3)37(27-20-14-9-15-21-27)24(4)30(34(39)41-6-2)31(29)28-22-36(26-18-12-8-13-19-26)35-32(28)25-16-10-7-11-17-25/h7-22,31H,5-6H2,1-4H3

InChIKey

XDFGEPQMYRDKNK-UHFFFAOYSA-N

Compound name

diethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1-phenyl-4H-pyridine-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]+	548.25441	238.2
[M+Na]+	570.23635	243.3
[M-H]-	546.23985	249.9
[M+NH4]+	565.28095	239.3
[M+K]+	586.21029	236.5
[M+H-H2O]+	530.24439	223.5
[M+HCOO]-	592.24533	253.0
[M+CH3COO]-	606.26098	243.9
[M+Na-2H]-	568.22180	231.6
[M]+	547.24658	241.6
[M]-	547.24768	241.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.25441

238.2

[M+Na]+

570.23635

243.3

[M-H]-

546.23985

249.9

[M+NH4]+

565.28095

239.3

[M+K]+

586.21029

236.5

[M+H-H2O]+

530.24439

223.5

[M+HCOO]-

592.24533

253.0

[M+CH3COO]-

606.26098

243.9

[M+Na-2H]-

568.22180

231.6

[M]+

547.24658

241.6

[M]-

547.24768

241.6

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

Chembl1817979

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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