PubChemLite - [4-[phenyl(2-pyridyl)methyl]-1-(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl n,n-diethylcarbamate (C32H40N4O6)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)OCC1CN(CCN1C(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(C3=CC=CC=C3)C4=CC=CC=N4

InChI

InChI=1S/C32H40N4O6/c1-6-34(7-2)32(38)42-22-25-21-35(29(23-13-9-8-10-14-23)26-15-11-12-16-33-26)17-18-36(25)31(37)24-19-27(39-3)30(41-5)28(20-24)40-4/h8-16,19-20,25,29H,6-7,17-18,21-22H2,1-5H3

InChIKey

LTVUAWNYONBLKE-UHFFFAOYSA-N

Compound name

[4-[phenyl(pyridin-2-yl)methyl]-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]+	577.30208	240.6
[M+Na]+	599.28402	240.4
[M-H]-	575.28752	248.6
[M+NH4]+	594.32862	238.6
[M+K]+	615.25796	238.2
[M+H-H2O]+	559.29206	225.3
[M+HCOO]-	621.29300	252.4
[M+CH3COO]-	635.30865	261.4
[M+Na-2H]-	597.26947	235.5
[M]+	576.29425	244.5
[M]-	576.29535	244.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.30208

240.6

[M+Na]+

599.28402

240.4

[M-H]-

575.28752

248.6

[M+NH4]+

594.32862

238.6

[M+K]+

615.25796

238.2

[M+H-H2O]+

559.29206

225.3

[M+HCOO]-

621.29300

252.4

[M+CH3COO]-

635.30865

261.4

[M+Na-2H]-

597.26947

235.5

[M]+

576.29425

244.5

[M]-

576.29535

244.5

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

[4-[phenyl(2-pyridyl)methyl]-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