PubChemLite - (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl cyclohexanecarboxylate (C32H42N2O10)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(C(C2)COC(=O)C3CCCCC3)C(=O)C4=CC(=C(C(=C4)OC)OC)OC

InChI

InChI=1S/C32H42N2O10/c1-38-24-14-21(15-25(39-2)28(24)42-5)30(35)33-12-13-34(23(18-33)19-44-32(37)20-10-8-7-9-11-20)31(36)22-16-26(40-3)29(43-6)27(17-22)41-4/h14-17,20,23H,7-13,18-19H2,1-6H3

InChIKey

BLDZWCUVWBMDLL-UHFFFAOYSA-N

Compound name

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

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]+	615.29122	243.0
[M+Na]+	637.27316	242.4
[M-H]-	613.27666	250.8
[M+NH4]+	632.31776	240.6
[M+K]+	653.24710	243.2
[M+H-H2O]+	597.28120	229.2
[M+HCOO]-	659.28214	251.1
[M+CH3COO]-	673.29779	264.5
[M+Na-2H]-	635.25861	234.2
[M]+	614.28339	248.1
[M]-	614.28449	248.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.29122

243.0

[M+Na]+

637.27316

242.4

[M-H]-

613.27666

250.8

[M+NH4]+

632.31776

240.6

[M+K]+

653.24710

243.2

[M+H-H2O]+

597.28120

229.2

[M+HCOO]-

659.28214

251.1

[M+CH3COO]-

673.29779

264.5

[M+Na-2H]-

635.25861

234.2

[M]+

614.28339

248.1

[M]-

614.28449

248.1

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 cyclohexanecarboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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