PubChemLite - Chembl1817984 (C34H32ClN3O4)

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)Cl)C

InChI

InChI=1S/C34H32ClN3O4/c1-5-41-33(39)29-22(3)38(27-19-13-16-25(35)20-27)23(4)30(34(40)42-6-2)31(29)28-21-37(26-17-11-8-12-18-26)36-32(28)24-14-9-7-10-15-24/h7-21,31H,5-6H2,1-4H3

InChIKey

BTFMSCYWNGWDMY-UHFFFAOYSA-N

Compound name

diethyl 1-(3-chlorophenyl)-4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-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]+	582.21538	244.5
[M+Na]+	604.19732	251.2
[M-H]-	580.20082	256.3
[M+NH4]+	599.24192	245.5
[M+K]+	620.17126	243.4
[M+H-H2O]+	564.20536	230.0
[M+HCOO]-	626.20630	254.7
[M+CH3COO]-	640.22195	250.1
[M+Na-2H]-	602.18277	236.8
[M]+	581.20755	250.9
[M]-	581.20865	250.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.21538

244.5

[M+Na]+

604.19732

251.2

[M-H]-

580.20082

256.3

[M+NH4]+

599.24192

245.5

[M+K]+

620.17126

243.4

[M+H-H2O]+

564.20536

230.0

[M+HCOO]-

626.20630

254.7

[M+CH3COO]-

640.22195

250.1

[M+Na-2H]-

602.18277

236.8

[M]+

581.20755

250.9

[M]-

581.20865

250.9

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

Chembl1817984

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe