PubChemLite - Dimethyl 4-[3-(4-hydroxyphenyl)-1-phenyl-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (C26H25N3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H25N3O5/c1-15-21(25(31)33-3)23(22(16(2)27-15)26(32)34-4)20-14-29(18-8-6-5-7-9-18)28-24(20)17-10-12-19(30)13-11-17/h5-14,23,27,30H,1-4H3

InChIKey

XXDAAQPPYJSXJK-UHFFFAOYSA-N

Compound name

dimethyl 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]+	460.18668	211.4
[M+Na]+	482.16862	218.2
[M-H]-	458.17212	218.9
[M+NH4]+	477.21322	215.8
[M+K]+	498.14256	212.5
[M+H-H2O]+	442.17666	200.0
[M+HCOO]-	504.17760	225.5
[M+CH3COO]-	518.19325	231.5
[M+Na-2H]-	480.15407	206.4
[M]+	459.17885	213.4
[M]-	459.17995	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.18668

211.4

[M+Na]+

482.16862

218.2

[M-H]-

458.17212

218.9

[M+NH4]+

477.21322

215.8

[M+K]+

498.14256

212.5

[M+H-H2O]+

442.17666

200.0

[M+HCOO]-

504.17760

225.5

[M+CH3COO]-

518.19325

231.5

[M+Na-2H]-

480.15407

206.4

[M]+

459.17885

213.4

[M]-

459.17995

213.4

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-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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