PubChemLite - Diethyl 4-[3-(4-hydroxyphenyl)-1-phenyl-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (C28H29N3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H29N3O5/c1-5-35-27(33)23-17(3)29-18(4)24(28(34)36-6-2)25(23)22-16-31(20-10-8-7-9-11-20)30-26(22)19-12-14-21(32)15-13-19/h7-16,25,29,32H,5-6H2,1-4H3

InChIKey

PROYCLOEBZHWHA-UHFFFAOYSA-N

Compound name

diethyl 4-[3-(4-hydroxyphenyl)-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]+	488.21800	219.9
[M+Na]+	510.19994	225.7
[M-H]-	486.20344	226.9
[M+NH4]+	505.24454	223.1
[M+K]+	526.17388	219.7
[M+H-H2O]+	470.20798	208.0
[M+HCOO]-	532.20892	233.3
[M+CH3COO]-	546.22457	237.1
[M+Na-2H]-	508.18539	213.9
[M]+	487.21017	222.5
[M]-	487.21127	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.21800

219.9

[M+Na]+

510.19994

225.7

[M-H]-

486.20344

226.9

[M+NH4]+

505.24454

223.1

[M+K]+

526.17388

219.7

[M+H-H2O]+

470.20798

208.0

[M+HCOO]-

532.20892

233.3

[M+CH3COO]-

546.22457

237.1

[M+Na-2H]-

508.18539

213.9

[M]+

487.21017

222.5

[M]-

487.21127

222.5

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

Diethyl 4-[3-(4-hydroxyphenyl)-1-phenyl-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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