PubChemLite - Aspartic acid, n,n'-(methylenedi-4,1-cyclohexanediyl)bis-, 1,1',4,4'-tetraethyl ester (C29H50N2O8)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CC(C(=O)OCC)NC1CCC(CC1)CC2CCC(CC2)NC(CC(=O)OCC)C(=O)OCC

InChI

InChI=1S/C29H50N2O8/c1-5-36-26(32)18-24(28(34)38-7-3)30-22-13-9-20(10-14-22)17-21-11-15-23(16-12-21)31-25(29(35)39-8-4)19-27(33)37-6-2/h20-25,30-31H,5-19H2,1-4H3

InChIKey

VLJCQQPKCXJKKM-UHFFFAOYSA-N

Compound name

diethyl 2-[[4-[[4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]cyclohexyl]methyl]cyclohexyl]amino]butanedioate

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]+	555.36398	234.7
[M+Na]+	577.34592	227.5
[M-H]-	553.34942	236.3
[M+NH4]+	572.39052	246.1
[M+K]+	593.31986	228.6
[M+H-H2O]+	537.35396	225.0
[M+HCOO]-	599.35490	245.0
[M+CH3COO]-	613.37055	257.7
[M+Na-2H]-	575.33137	223.8
[M]+	554.35615	234.7
[M]-	554.35725	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.36398

234.7

[M+Na]+

577.34592

227.5

[M-H]-

553.34942

236.3

[M+NH4]+

572.39052

246.1

[M+K]+

593.31986

228.6

[M+H-H2O]+

537.35396

225.0

[M+HCOO]-

599.35490

245.0

[M+CH3COO]-

613.37055

257.7

[M+Na-2H]-

575.33137

223.8

[M]+

554.35615

234.7

[M]-

554.35725

234.7

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

Aspartic acid, n,n'-(methylenedi-4,1-cyclohexanediyl)bis-, 1,1',4,4'-tetraethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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