PubChemLite - 3-pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-(1-((2-ethoxyethoxy)imino)-2-methoxyethyl)-4-(3-nitrophenyl)-, methyl ester (C22H29N3O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H29N3O7/c1-6-31-10-11-32-24-19(29-4)13-18-14(2)23-15(3)20(22(26)30-5)21(18)16-8-7-9-17(12-16)25(27)28/h7-9,12,18,21H,6,10-11,13H2,1-5H3/b24-19-

InChIKey

JXJOMQKMPPMIJF-CLCOLTQESA-N

Compound name

methyl 3-[(2Z)-2-(2-ethoxyethoxyimino)-2-methoxyethyl]-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]+	448.20784	207.4
[M+Na]+	470.18978	210.8
[M-H]-	446.19328	213.6
[M+NH4]+	465.23438	214.5
[M+K]+	486.16372	205.7
[M+H-H2O]+	430.19782	201.3
[M+HCOO]-	492.19876	228.8
[M+CH3COO]-	506.21441	231.8
[M+Na-2H]-	468.17523	207.9
[M]+	447.20001	213.8
[M]-	447.20111	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.20784

207.4

[M+Na]+

470.18978

210.8

[M-H]-

446.19328

213.6

[M+NH4]+

465.23438

214.5

[M+K]+

486.16372

205.7

[M+H-H2O]+

430.19782

201.3

[M+HCOO]-

492.19876

228.8

[M+CH3COO]-

506.21441

231.8

[M+Na-2H]-

468.17523

207.9

[M]+

447.20001

213.8

[M]-

447.20111

213.8

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-ethoxyethoxy)imino)-2-methoxyethyl)-4-(3-nitrophenyl)-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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