PubChemLite - 1,4-bis(3,4,5-trimethoxybenzoylethyl)piperazine dihydrochloride (C28H38N2O8)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)CCN2CCN(CC2)CCC(=O)C3=CC(=C(C(=C3)OC)OC)OC

InChI

InChI=1S/C28H38N2O8/c1-33-23-15-19(16-24(34-2)27(23)37-5)21(31)7-9-29-11-13-30(14-12-29)10-8-22(32)20-17-25(35-3)28(38-6)26(18-20)36-4/h15-18H,7-14H2,1-6H3

InChIKey

ONSDKECRKDIVRV-UHFFFAOYSA-N

Compound name

3-[4-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one

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]+	531.27008	227.4
[M+Na]+	553.25202	230.3
[M-H]-	529.25552	233.2
[M+NH4]+	548.29662	229.5
[M+K]+	569.22596	229.2
[M+H-H2O]+	513.26006	214.7
[M+HCOO]-	575.26100	240.6
[M+CH3COO]-	589.27665	251.2
[M+Na-2H]-	551.23747	221.6
[M]+	530.26225	236.5
[M]-	530.26335	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.27008

227.4

[M+Na]+

553.25202

230.3

[M-H]-

529.25552

233.2

[M+NH4]+

548.29662

229.5

[M+K]+

569.22596

229.2

[M+H-H2O]+

513.26006

214.7

[M+HCOO]-

575.26100

240.6

[M+CH3COO]-

589.27665

251.2

[M+Na-2H]-

551.23747

221.6

[M]+

530.26225

236.5

[M]-

530.26335

236.5

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-trimethoxybenzoylethyl)piperazine dihydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe