PubChemLite - Chembl390783 (C28H37N3O9S)

Structural Information

Molecular Formula

SMILES

CN(C)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/C28H37N3O9S/c1-29(2)28(41)40-16-19-15-30(26(32)17-11-20(34-3)24(38-7)21(12-17)35-4)9-10-31(19)27(33)18-13-22(36-5)25(39-8)23(14-18)37-6/h11-14,19H,9-10,15-16H2,1-8H3

InChIKey

BBIGPCMISCINMM-UHFFFAOYSA-N

Compound name

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

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]+	592.23232	236.5
[M+Na]+	614.21426	238.6
[M-H]-	590.21776	243.9
[M+NH4]+	609.25886	237.2
[M+K]+	630.18820	239.2
[M+H-H2O]+	574.22230	225.0
[M+HCOO]-	636.22324	245.9
[M+CH3COO]-	650.23889	264.1
[M+Na-2H]-	612.19971	229.3
[M]+	591.22449	248.7
[M]-	591.22559	248.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.23232

236.5

[M+Na]+

614.21426

238.6

[M-H]-

590.21776

243.9

[M+NH4]+

609.25886

237.2

[M+K]+

630.18820

239.2

[M+H-H2O]+

574.22230

225.0

[M+HCOO]-

636.22324

245.9

[M+CH3COO]-

650.23889

264.1

[M+Na-2H]-

612.19971

229.3

[M]+

591.22449

248.7

[M]-

591.22559

248.7

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

Chembl390783

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe