PubChemLite - Snap 5089 (C36H40N4O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)NCCCN3CCC(CC3)(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C36H40N4O5/c1-25-31(33(32(26(2)38-25)35(42)45-3)27-15-17-30(18-16-27)40(43)44)34(41)37-21-10-22-39-23-19-36(20-24-39,28-11-6-4-7-12-28)29-13-8-5-9-14-29/h4-9,11-18,33,38H,10,19-24H2,1-3H3,(H,37,41)

InChIKey

FIIXCJGBCCCOQQ-UHFFFAOYSA-N

Compound name

methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-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]+	609.30715	249.0
[M+Na]+	631.28909	246.4
[M-H]-	607.29259	257.8
[M+NH4]+	626.33369	246.1
[M+K]+	647.26303	236.3
[M+H-H2O]+	591.29713	237.6
[M+HCOO]-	653.29807	259.4
[M+CH3COO]-	667.31372	257.1
[M+Na-2H]-	629.27454	247.0
[M]+	608.29932	242.2
[M]-	608.30042	242.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.30715

249.0

[M+Na]+

631.28909

246.4

[M-H]-

607.29259

257.8

[M+NH4]+

626.33369

246.1

[M+K]+

647.26303

236.3

[M+H-H2O]+

591.29713

237.6

[M+HCOO]-

653.29807

259.4

[M+CH3COO]-

667.31372

257.1

[M+Na-2H]-

629.27454

247.0

[M]+

608.29932

242.2

[M]-

608.30042

242.2

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

Snap 5089

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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