PubChemLite - 433946-21-5 (C28H29N3O5)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C2=NN(C=C2C3C(=C(NC(=C3C(=O)OC)C)C)C(=O)OC)C4=CC=CC=C4

InChI

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

InChIKey

REKNGMRBIKZADU-UHFFFAOYSA-N

Compound name

dimethyl 4-[3-(4-ethoxyphenyl)-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	226.2
[M-H]-	486.20344	228.2
[M+NH4]+	505.24454	223.7
[M+K]+	526.17388	220.8
[M+H-H2O]+	470.20798	207.6
[M+HCOO]-	532.20892	234.7
[M+CH3COO]-	546.22457	239.1
[M+Na-2H]-	508.18539	214.2
[M]+	487.21017	224.2
[M]-	487.21127	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.21800

219.9

[M+Na]+

510.19994

226.2

[M-H]-

486.20344

228.2

[M+NH4]+

505.24454

223.7

[M+K]+

526.17388

220.8

[M+H-H2O]+

470.20798

207.6

[M+HCOO]-

532.20892

234.7

[M+CH3COO]-

546.22457

239.1

[M+Na-2H]-

508.18539

214.2

[M]+

487.21017

224.2

[M]-

487.21127

224.2

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

433946-21-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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