PubChemLite - Chembl1817980 (C35H35N3O4)

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=C5C)C

InChI

InChI=1S/C35H35N3O4/c1-6-41-34(39)30-24(4)38(29-21-15-14-16-23(29)3)25(5)31(35(40)42-7-2)32(30)28-22-37(27-19-12-9-13-20-27)36-33(28)26-17-10-8-11-18-26/h8-22,32H,6-7H2,1-5H3

InChIKey

ZGJVAACMPRWZDD-UHFFFAOYSA-N

Compound name

diethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1-(2-methylphenyl)-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]+	562.27004	242.8
[M+Na]+	584.25198	248.3
[M-H]-	560.25548	254.8
[M+NH4]+	579.29658	243.6
[M+K]+	600.22592	241.4
[M+H-H2O]+	544.26002	228.2
[M+HCOO]-	606.26096	257.2
[M+CH3COO]-	620.27661	256.1
[M+Na-2H]-	582.23743	235.0
[M]+	561.26221	246.9
[M]-	561.26331	246.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.27004

242.8

[M+Na]+

584.25198

248.3

[M-H]-

560.25548

254.8

[M+NH4]+

579.29658

243.6

[M+K]+

600.22592

241.4

[M+H-H2O]+

544.26002

228.2

[M+HCOO]-

606.26096

257.2

[M+CH3COO]-

620.27661

256.1

[M+Na-2H]-

582.23743

235.0

[M]+

561.26221

246.9

[M]-

561.26331

246.9

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

Chembl1817980

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe