PubChemLite - 3-pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-(1-((2-ethoxy-2-oxoethoxy)imino)ethyl)-4-(3-nitrophenyl)-, methyl ester (C21H25N3O7)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CO/N=C/CC1C(C(=C(N=C1C)C)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C21H25N3O7/c1-5-30-18(25)12-31-22-10-9-17-13(2)23-14(3)19(21(26)29-4)20(17)15-7-6-8-16(11-15)24(27)28/h6-8,10-11,17,20H,5,9,12H2,1-4H3/b22-10+

InChIKey

GNBLPQBYBHRPBZ-LSHDLFTRSA-N

Compound name

methyl 3-[(2E)-2-(2-ethoxy-2-oxoethoxy)iminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate

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]+	432.17653	201.5
[M+Na]+	454.15847	205.6
[M-H]-	430.16197	207.9
[M+NH4]+	449.20307	209.1
[M+K]+	470.13241	200.1
[M+H-H2O]+	414.16651	195.6
[M+HCOO]-	476.16745	223.5
[M+CH3COO]-	490.18310	228.0
[M+Na-2H]-	452.14392	202.5
[M]+	431.16870	206.8
[M]-	431.16980	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.17653

201.5

[M+Na]+

454.15847

205.6

[M-H]-

430.16197

207.9

[M+NH4]+

449.20307

209.1

[M+K]+

470.13241

200.1

[M+H-H2O]+

414.16651

195.6

[M+HCOO]-

476.16745

223.5

[M+CH3COO]-

490.18310

228.0

[M+Na-2H]-

452.14392

202.5

[M]+

431.16870

206.8

[M]-

431.16980

206.8

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

3-pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-(1-((2-ethoxy-2-oxoethoxy)imino)ethyl)-4-(3-nitrophenyl)-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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