PubChemLite - [4-benzyl-1-(4-butoxy-3,5-dimethoxy-benzoyl)piperazin-2-yl]methyl n,n-diethylcarbamate (C30H43N3O6)

Structural Information

Molecular Formula

SMILES

CCCCOC1=C(C=C(C=C1OC)C(=O)N2CCN(CC2COC(=O)N(CC)CC)CC3=CC=CC=C3)OC

InChI

InChI=1S/C30H43N3O6/c1-6-9-17-38-28-26(36-4)18-24(19-27(28)37-5)29(34)33-16-15-31(20-23-13-11-10-12-14-23)21-25(33)22-39-30(35)32(7-2)8-3/h10-14,18-19,25H,6-9,15-17,20-22H2,1-5H3

InChIKey

PAXIHYLWPUQDPU-UHFFFAOYSA-N

Compound name

[4-benzyl-1-(4-butoxy-3,5-dimethoxybenzoyl)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]+	542.32248	235.7
[M+Na]+	564.30442	236.0
[M-H]-	540.30792	241.8
[M+NH4]+	559.34902	237.5
[M+K]+	580.27836	234.0
[M+H-H2O]+	524.31246	222.3
[M+HCOO]-	586.31340	249.6
[M+CH3COO]-	600.32905	256.3
[M+Na-2H]-	562.28987	229.7
[M]+	541.31465	242.1
[M]-	541.31575	242.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.32248

235.7

[M+Na]+

564.30442

236.0

[M-H]-

540.30792

241.8

[M+NH4]+

559.34902

237.5

[M+K]+

580.27836

234.0

[M+H-H2O]+

524.31246

222.3

[M+HCOO]-

586.31340

249.6

[M+CH3COO]-

600.32905

256.3

[M+Na-2H]-

562.28987

229.7

[M]+

541.31465

242.1

[M]-

541.31575

242.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe