PubChemLite - Chemdiv1_010178 (C28H28N4O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(NC(=C(C1C2=CN(N=C2C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4)C(=O)OCC)C)C

InChI

InChI=1S/C28H28N4O6/c1-5-37-27(33)23-17(3)29-18(4)24(28(34)38-6-2)25(23)22-16-31(20-10-8-7-9-11-20)30-26(22)19-12-14-21(15-13-19)32(35)36/h7-16,25,29H,5-6H2,1-4H3

InChIKey

TWLJRCWUIKSLLT-UHFFFAOYSA-N

Compound name

diethyl 2,6-dimethyl-4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-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]+	517.20815	225.2
[M+Na]+	539.19009	228.5
[M-H]-	515.19359	233.4
[M+NH4]+	534.23469	226.4
[M+K]+	555.16403	219.2
[M+H-H2O]+	499.19813	216.9
[M+HCOO]-	561.19907	240.5
[M+CH3COO]-	575.21472	238.0
[M+Na-2H]-	537.17554	222.7
[M]+	516.20032	226.0
[M]-	516.20142	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.20815

225.2

[M+Na]+

539.19009

228.5

[M-H]-

515.19359

233.4

[M+NH4]+

534.23469

226.4

[M+K]+

555.16403

219.2

[M+H-H2O]+

499.19813

216.9

[M+HCOO]-

561.19907

240.5

[M+CH3COO]-

575.21472

238.0

[M+Na-2H]-

537.17554

222.7

[M]+

516.20032

226.0

[M]-

516.20142

226.0

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

Chemdiv1_010178

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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