PubChemLite - Schembl7240616 (C28H37N3O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H37N3O8/c1-7-29(8-2)28(34)39-18-21-17-30(26(32)19-9-11-22(35-3)24(15-19)37-5)13-14-31(21)27(33)20-10-12-23(36-4)25(16-20)38-6/h9-12,15-16,21H,7-8,13-14,17-18H2,1-6H3

InChIKey

QLBQONCGYJPEOX-UHFFFAOYSA-N

Compound name

[1,4-bis(3,4-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]+	544.26534	228.8
[M+Na]+	566.24728	230.5
[M-H]-	542.25078	236.0
[M+NH4]+	561.29188	230.6
[M+K]+	582.22122	230.9
[M+H-H2O]+	526.25532	216.3
[M+HCOO]-	588.25626	243.0
[M+CH3COO]-	602.27191	256.1
[M+Na-2H]-	564.23273	223.0
[M]+	543.25751	236.6
[M]-	543.25861	236.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.26534

228.8

[M+Na]+

566.24728

230.5

[M-H]-

542.25078

236.0

[M+NH4]+

561.29188

230.6

[M+K]+

582.22122

230.9

[M+H-H2O]+

526.25532

216.3

[M+HCOO]-

588.25626

243.0

[M+CH3COO]-

602.27191

256.1

[M+Na-2H]-

564.23273

223.0

[M]+

543.25751

236.6

[M]-

543.25861

236.6

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

Schembl7240616

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe