[4-(4-hydroxy-3,5-dimethoxy-benzoyl)-1-(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl n,n-diethylcarbamate (C29H39N3O10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H39N3O10/c1-8-30(9-2)29(36)42-17-20-16-31(27(34)18-12-21(37-3)25(33)22(13-18)38-4)10-11-32(20)28(35)19-14-23(39-5)26(41-7)24(15-19)40-6/h12-15,20,33H,8-11,16-17H2,1-7H3

InChIKey

FRVKZWCCLPJNRC-UHFFFAOYSA-N

Compound name

[4-(4-hydroxy-3,5-dimethoxybenzoyl)-1-(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]+	590.270826	236.2
[M+Na]+	612.252768	237.9
[M-H]-	588.256274	242.5
[M+NH4]+	607.297373	235.7
[M+K]+	628.226708	239.7
[M+H-H2O]+	572.260810	224.0
[M+HCOO]-	634.261751	248.8
[M+CH3COO]-	648.277401	264.2
[M+Na-2H]-	610.238216	229.1
[M]+	589.26300142	246.2
[M]-	589.26409858	246.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.270826

236.2

[M+Na]+

612.252768

237.9

[M-H]-

588.256274

242.5

[M+NH4]+

607.297373

235.7

[M+K]+

628.226708

239.7

[M+H-H2O]+

572.260810

224.0

[M+HCOO]-

634.261751

248.8

[M+CH3COO]-

648.277401

264.2

[M+Na-2H]-

610.238216

229.1

[M]+

589.26300142

246.2

[M]-

589.26409858

246.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe