PubChemLite - Quetiapine impurity-n (C29H41N5O3S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCOCCN2CCN(CC2)C3=NC4=CC=CC=C4SC5=CC=CC=C53)CCOCCO

InChI

InChI=1S/C29H41N5O3S/c35-20-24-37-23-19-32-11-9-31(10-12-32)17-21-36-22-18-33-13-15-34(16-14-33)29-25-5-1-3-7-27(25)38-28-8-4-2-6-26(28)30-29/h1-8,35H,9-24H2

InChIKey

PESRGEMGJWNEAU-UHFFFAOYSA-N

Compound name

2-[2-[4-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethyl]piperazin-1-yl]ethoxy]ethanol

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]+	540.30028	234.4
[M+Na]+	562.28222	244.1
[M+NH4]+	557.32682	238.9
[M+K]+	578.25616	234.6
[M-H]-	538.28572	237.5
[M+Na-2H]-	560.26767	237.3
[M]+	539.29245	236.9
[M]-	539.29355	236.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.30028

234.4

[M+Na]+

562.28222

244.1

[M+NH4]+

557.32682

238.9

[M+K]+

578.25616

234.6

[M-H]-

538.28572

237.5

[M+Na-2H]-

560.26767

237.3

[M]+

539.29245

236.9

[M]-

539.29355

236.9

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

Quetiapine impurity-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe