PubChemLite - Chemdiv1_010044 (C28H28FN3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H28FN3O4/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

HXRVPFVVOIXHEB-UHFFFAOYSA-N

Compound name

diethyl 4-[3-(4-fluorophenyl)-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]+	490.21368	220.8
[M+Na]+	512.19562	227.5
[M-H]-	488.19912	227.7
[M+NH4]+	507.24022	224.6
[M+K]+	528.16956	220.7
[M+H-H2O]+	472.20366	207.7
[M+HCOO]-	534.20460	234.4
[M+CH3COO]-	548.22025	239.4
[M+Na-2H]-	510.18107	214.3
[M]+	489.20585	222.8
[M]-	489.20695	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.21368

220.8

[M+Na]+

512.19562

227.5

[M-H]-

488.19912

227.7

[M+NH4]+

507.24022

224.6

[M+K]+

528.16956

220.7

[M+H-H2O]+

472.20366

207.7

[M+HCOO]-

534.20460

234.4

[M+CH3COO]-

548.22025

239.4

[M+Na-2H]-

510.18107

214.3

[M]+

489.20585

222.8

[M]-

489.20695

222.8

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

Chemdiv1_010044

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe