PubChemLite - Chembl1817988 (C35H35N3O5)

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=C(C=C5)OC)C

InChI

InChI=1S/C35H35N3O5/c1-6-42-34(39)30-23(3)38(27-18-20-28(41-5)21-19-27)24(4)31(35(40)43-7-2)32(30)29-22-37(26-16-12-9-13-17-26)36-33(29)25-14-10-8-11-15-25/h8-22,32H,6-7H2,1-5H3

InChIKey

KRLPXYAWLVBRPM-UHFFFAOYSA-N

Compound name

diethyl 4-(1,3-diphenylpyrazol-4-yl)-1-(4-methoxyphenyl)-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]+	578.26498	245.1
[M+Na]+	600.24692	250.1
[M-H]-	576.25042	257.0
[M+NH4]+	595.29152	245.0
[M+K]+	616.22086	244.2
[M+H-H2O]+	560.25496	230.2
[M+HCOO]-	622.25590	259.5
[M+CH3COO]-	636.27155	258.2
[M+Na-2H]-	598.23237	237.5
[M]+	577.25715	250.4
[M]-	577.25825	250.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.26498

245.1

[M+Na]+

600.24692

250.1

[M-H]-

576.25042

257.0

[M+NH4]+

595.29152

245.0

[M+K]+

616.22086

244.2

[M+H-H2O]+

560.25496

230.2

[M+HCOO]-

622.25590

259.5

[M+CH3COO]-

636.27155

258.2

[M+Na-2H]-

598.23237

237.5

[M]+

577.25715

250.4

[M]-

577.25825

250.4

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

Chembl1817988

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe