PubChemLite - Chembl222925 (C30H41N3O9S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H41N3O9S/c1-9-31(10-2)30(43)42-18-21-17-32(28(34)19-13-22(36-3)26(40-7)23(14-19)37-4)11-12-33(21)29(35)20-15-24(38-5)27(41-8)25(16-20)39-6/h13-16,21H,9-12,17-18H2,1-8H3

InChIKey

KLEADODENNCGHD-UHFFFAOYSA-N

Compound name

O-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl] N,N-diethylcarbamothioate

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]+	620.26363	244.7
[M+Na]+	642.24557	245.8
[M-H]-	618.24907	251.6
[M+NH4]+	637.29017	244.1
[M+K]+	658.21951	246.0
[M+H-H2O]+	602.25361	232.8
[M+HCOO]-	664.25455	253.3
[M+CH3COO]-	678.27020	269.5
[M+Na-2H]-	640.23102	236.6
[M]+	619.25580	257.5
[M]-	619.25690	257.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.26363

244.7

[M+Na]+

642.24557

245.8

[M-H]-

618.24907

251.6

[M+NH4]+

637.29017

244.1

[M+K]+

658.21951

246.0

[M+H-H2O]+

602.25361

232.8

[M+HCOO]-

664.25455

253.3

[M+CH3COO]-

678.27020

269.5

[M+Na-2H]-

640.23102

236.6

[M]+

619.25580

257.5

[M]-

619.25690

257.5

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

Chembl222925

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe