PubChemLite - [1-(4-butoxy-3,5-dimethoxy-benzoyl)-4-(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl n,n-diethylcarbamate (C33H47N3O10)

Structural Information

Molecular Formula

SMILES

CCCCOC1=C(C=C(C=C1OC)C(=O)N2CCN(CC2COC(=O)N(CC)CC)C(=O)C3=CC(=C(C(=C3)OC)OC)OC)OC

InChI

InChI=1S/C33H47N3O10/c1-9-12-15-45-30-27(42-6)18-23(19-28(30)43-7)32(38)36-14-13-35(20-24(36)21-46-33(39)34(10-2)11-3)31(37)22-16-25(40-4)29(44-8)26(17-22)41-5/h16-19,24H,9-15,20-21H2,1-8H3

InChIKey

PFECABSCJAVMDL-UHFFFAOYSA-N

Compound name

[1-(4-butoxy-3,5-dimethoxybenzoyl)-4-(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N,N-diethylcarbamate

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]+	646.33348	252.8
[M+Na]+	668.31542	253.0
[M-H]-	644.31892	259.5
[M+NH4]+	663.36002	250.5
[M+K]+	684.28936	254.8
[M+H-H2O]+	628.32346	239.5
[M+HCOO]-	690.32440	265.4
[M+CH3COO]-	704.34005	276.8
[M+Na-2H]-	666.30087	244.2
[M]+	645.32565	265.7
[M]-	645.32675	265.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

646.33348

252.8

[M+Na]+

668.31542

253.0

[M-H]-

644.31892

259.5

[M+NH4]+

663.36002

250.5

[M+K]+

684.28936

254.8

[M+H-H2O]+

628.32346

239.5

[M+HCOO]-

690.32440

265.4

[M+CH3COO]-

704.34005

276.8

[M+Na-2H]-

666.30087

244.2

[M]+

645.32565

265.7

[M]-

645.32675

265.7

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

[1-(4-butoxy-3,5-dimethoxy-benzoyl)-4-(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl n,n-diethylcarbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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