PubChemLite - (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl 2-ethylbutanoate (C31H42N2O10)

Structural Information

Molecular Formula

SMILES

CCC(CC)C(=O)OCC1CN(CCN1C(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)C3=CC(=C(C(=C3)OC)OC)OC

InChI

InChI=1S/C31H42N2O10/c1-9-19(10-2)31(36)43-18-22-17-32(29(34)20-13-23(37-3)27(41-7)24(14-20)38-4)11-12-33(22)30(35)21-15-25(39-5)28(42-8)26(16-21)40-6/h13-16,19,22H,9-12,17-18H2,1-8H3

InChIKey

ZBRLGJYJSHQDOY-UHFFFAOYSA-N

Compound name

[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl 2-ethylbutanoate

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]+	603.29122	240.1
[M+Na]+	625.27316	241.8
[M-H]-	601.27666	246.1
[M+NH4]+	620.31776	239.3
[M+K]+	641.24710	243.1
[M+H-H2O]+	585.28120	227.8
[M+HCOO]-	647.28214	251.0
[M+CH3COO]-	661.29779	264.7
[M+Na-2H]-	623.25861	231.3
[M]+	602.28339	251.6
[M]-	602.28449	251.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.29122

240.1

[M+Na]+

625.27316

241.8

[M-H]-

601.27666

246.1

[M+NH4]+

620.31776

239.3

[M+K]+

641.24710

243.1

[M+H-H2O]+

585.28120

227.8

[M+HCOO]-

647.28214

251.0

[M+CH3COO]-

661.29779

264.7

[M+Na-2H]-

623.25861

231.3

[M]+

602.28339

251.6

[M]-

602.28449

251.6

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

(1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl 2-ethylbutanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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