PubChemLite - Tetraethyl 2,2'-(1,4-piperazinediyldimethyl)bis(2-formamidomalonate) (C22H36N4O10)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C(CN1CCN(CC1)CC(C(=O)OCC)(C(=O)OCC)NC=O)(C(=O)OCC)NC=O

InChI

InChI=1S/C22H36N4O10/c1-5-33-17(29)21(23-15-27,18(30)34-6-2)13-25-9-11-26(12-10-25)14-22(24-16-28,19(31)35-7-3)20(32)36-8-4/h15-16H,5-14H2,1-4H3,(H,23,27)(H,24,28)

InChIKey

IIAIAMRTDBGQPE-UHFFFAOYSA-N

Compound name

diethyl 2-[[4-(3-ethoxy-2-ethoxycarbonyl-2-formamido-3-oxopropyl)piperazin-1-yl]methyl]-2-formamidopropanedioate

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]+	517.25044	214.1
[M+Na]+	539.23238	227.3
[M-H]-	515.23588	225.0
[M+NH4]+	534.27698	227.8
[M+K]+	555.20632	218.4
[M+H-H2O]+	499.24042	215.3
[M+HCOO]-	561.24136	228.3
[M+CH3COO]-	575.25701	245.9
[M+Na-2H]-	537.21783	206.7
[M]+	516.24261	215.2
[M]-	516.24371	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.25044

214.1

[M+Na]+

539.23238

227.3

[M-H]-

515.23588

225.0

[M+NH4]+

534.27698

227.8

[M+K]+

555.20632

218.4

[M+H-H2O]+

499.24042

215.3

[M+HCOO]-

561.24136

228.3

[M+CH3COO]-

575.25701

245.9

[M+Na-2H]-

537.21783

206.7

[M]+

516.24261

215.2

[M]-

516.24371

215.2

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

Tetraethyl 2,2'-(1,4-piperazinediyldimethyl)bis(2-formamidomalonate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe