PubChemLite - (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl 2-chlorobenzoate (C32H35ClN2O10)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(C(C2)COC(=O)C3=CC=CC=C3Cl)C(=O)C4=CC(=C(C(=C4)OC)OC)OC

InChI

InChI=1S/C32H35ClN2O10/c1-39-24-13-19(14-25(40-2)28(24)43-5)30(36)34-11-12-35(21(17-34)18-45-32(38)22-9-7-8-10-23(22)33)31(37)20-15-26(41-3)29(44-6)27(16-20)42-4/h7-10,13-16,21H,11-12,17-18H2,1-6H3

InChIKey

YYOKEEFYTIKJOO-UHFFFAOYSA-N

Compound name

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

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]+	643.20528	244.7
[M+Na]+	665.18722	248.5
[M-H]-	641.19072	254.3
[M+NH4]+	660.23182	242.8
[M+K]+	681.16116	248.1
[M+H-H2O]+	625.19526	231.4
[M+HCOO]-	687.19620	252.8
[M+CH3COO]-	701.21185	267.5
[M+Na-2H]-	663.17267	237.8
[M]+	642.19745	257.0
[M]-	642.19855	257.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

643.20528

244.7

[M+Na]+

665.18722

248.5

[M-H]-

641.19072

254.3

[M+NH4]+

660.23182

242.8

[M+K]+

681.16116

248.1

[M+H-H2O]+

625.19526

231.4

[M+HCOO]-

687.19620

252.8

[M+CH3COO]-

701.21185

267.5

[M+Na-2H]-

663.17267

237.8

[M]+

642.19745

257.0

[M]-

642.19855

257.0

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-chlorobenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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