PubChemLite - Bis(4-(1,2-bis(ethoxycarbonyl)ethylamino)-3-methylcyclohexyl)methane (C31H54N2O8)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CC(C(=O)OCC)NC1CCC(CC1C)CC2CCC(C(C2)C)NC(CC(=O)OCC)C(=O)OCC

InChI

InChI=1S/C31H54N2O8/c1-7-38-28(34)18-26(30(36)40-9-3)32-24-13-11-22(15-20(24)5)17-23-12-14-25(21(6)16-23)33-27(31(37)41-10-4)19-29(35)39-8-2/h20-27,32-33H,7-19H2,1-6H3

InChIKey

YHVVJCQIMRGPPE-UHFFFAOYSA-N

Compound name

diethyl 2-[[4-[[4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]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]+	583.39528	242.6
[M+Na]+	605.37722	236.4
[M-H]-	581.38072	244.6
[M+NH4]+	600.42182	255.7
[M+K]+	621.35116	237.4
[M+H-H2O]+	565.38526	233.3
[M+HCOO]-	627.38620	253.6
[M+CH3COO]-	641.40185	266.2
[M+Na-2H]-	603.36267	229.6
[M]+	582.38745	244.2
[M]-	582.38855	244.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.39528

242.6

[M+Na]+

605.37722

236.4

[M-H]-

581.38072

244.6

[M+NH4]+

600.42182

255.7

[M+K]+

621.35116

237.4

[M+H-H2O]+

565.38526

233.3

[M+HCOO]-

627.38620

253.6

[M+CH3COO]-

641.40185

266.2

[M+Na-2H]-

603.36267

229.6

[M]+

582.38745

244.2

[M]-

582.38855

244.2

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

Bis(4-(1,2-bis(ethoxycarbonyl)ethylamino)-3-methylcyclohexyl)methane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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