PubChemLite - Schembl7235186 (C33H41N3O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H41N3O6/c1-6-34(7-2)33(38)42-23-27-22-35(32(37)26-20-28(39-3)31(41-5)29(21-26)40-4)18-19-36(27)30(24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,20-21,27,30H,6-7,18-19,22-23H2,1-5H3

InChIKey

GAMZTXGRILGOFV-UHFFFAOYSA-N

Compound name

[1-benzhydryl-4-(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]+	576.30684	241.8
[M+Na]+	598.28878	241.2
[M-H]-	574.29228	250.9
[M+NH4]+	593.33338	241.2
[M+K]+	614.26272	239.2
[M+H-H2O]+	558.29682	227.0
[M+HCOO]-	620.29776	254.6
[M+CH3COO]-	634.31341	261.7
[M+Na-2H]-	596.27423	235.8
[M]+	575.29901	245.5
[M]-	575.30011	245.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.30684

241.8

[M+Na]+

598.28878

241.2

[M-H]-

574.29228

250.9

[M+NH4]+

593.33338

241.2

[M+K]+

614.26272

239.2

[M+H-H2O]+

558.29682

227.0

[M+HCOO]-

620.29776

254.6

[M+CH3COO]-

634.31341

261.7

[M+Na-2H]-

596.27423

235.8

[M]+

575.29901

245.5

[M]-

575.30011

245.5

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

Schembl7235186

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe