PubChemLite - Dimethyl 4-[3-(4-methoxyphenyl)-1-phenyl-1h-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (C27H27N3O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CN(N=C2C3=CC=C(C=C3)OC)C4=CC=CC=C4)C(=O)OC

InChI

InChI=1S/C27H27N3O5/c1-16-22(26(31)34-4)24(23(17(2)28-16)27(32)35-5)21-15-30(19-9-7-6-8-10-19)29-25(21)18-11-13-20(33-3)14-12-18/h6-15,24,28H,1-5H3

InChIKey

JNSBJNBGFAPIJJ-UHFFFAOYSA-N

Compound name

dimethyl 4-[3-(4-methoxyphenyl)-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]+	474.20235	215.6
[M+Na]+	496.18429	222.4
[M-H]-	472.18779	224.1
[M+NH4]+	491.22889	220.0
[M+K]+	512.15823	217.2
[M+H-H2O]+	456.19233	203.6
[M+HCOO]-	518.19327	230.8
[M+CH3COO]-	532.20892	236.3
[M+Na-2H]-	494.16974	210.5
[M]+	473.19452	219.6
[M]-	473.19562	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.20235

215.6

[M+Na]+

496.18429

222.4

[M-H]-

472.18779

224.1

[M+NH4]+

491.22889

220.0

[M+K]+

512.15823

217.2

[M+H-H2O]+

456.19233

203.6

[M+HCOO]-

518.19327

230.8

[M+CH3COO]-

532.20892

236.3

[M+Na-2H]-

494.16974

210.5

[M]+

473.19452

219.6

[M]-

473.19562

219.6

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

Dimethyl 4-[3-(4-methoxyphenyl)-1-phenyl-1h-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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