PubChemLite - O-triphenylmethoxy quetiapine (C40H39N3O2S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCOCCOC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=NC6=CC=CC=C6SC7=CC=CC=C75

InChI

InChI=1S/C40H39N3O2S/c1-4-14-32(15-5-1)40(33-16-6-2-7-17-33,34-18-8-3-9-19-34)45-31-30-44-29-28-42-24-26-43(27-25-42)39-35-20-10-12-22-37(35)46-38-23-13-11-21-36(38)41-39/h1-23H,24-31H2

InChIKey

WQIGEAROXHRMLY-UHFFFAOYSA-N

Compound name

6-[4-[2-(2-trityloxyethoxy)ethyl]piperazin-1-yl]benzo[b][1,4]benzothiazepine

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]+	626.28358	258.1
[M+Na]+	648.26552	259.1
[M-H]-	624.26902	267.7
[M+NH4]+	643.31012	255.8
[M+K]+	664.23946	254.0
[M+H-H2O]+	608.27356	243.6
[M+HCOO]-	670.27450	262.1
[M+CH3COO]-	684.29015	259.1
[M+Na-2H]-	646.25097	258.6
[M]+	625.27575	253.2
[M]-	625.27685	253.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.28358

258.1

[M+Na]+

648.26552

259.1

[M-H]-

624.26902

267.7

[M+NH4]+

643.31012

255.8

[M+K]+

664.23946

254.0

[M+H-H2O]+

608.27356

243.6

[M+HCOO]-

670.27450

262.1

[M+CH3COO]-

684.29015

259.1

[M+Na-2H]-

646.25097

258.6

[M]+

625.27575

253.2

[M]-

625.27685

253.2

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

O-triphenylmethoxy quetiapine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe