Metabolite Quetiapine sulfoxide

Name

Quetiapine sulfoxide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

1CW92313VM

CAS number

Not Available

Weight

Average: 399.51
Monoisotopic: 399.161662851

Chemical Formula

C₂₁H₂₅N₃O₃S

InChI Key

FXJNLPUSSHEDON-UHFFFAOYSA-N

InChI

InChI=1S/C21H25N3O3S/c25-14-16-27-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)28(26)20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2

IUPAC Name

10-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-2lambda4-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one

SMILES

OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2S(=O)C2=CC=CC=C12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0001900000-f913c14c848af9f0cc7e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6t-0009000000-3da17c6ecf0829651b54
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0029700000-8ed71d9ca861a28c92e7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-1009000000-3e01cbe8ae4f3afd92da
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-032a-0397000000-168e08e8342b847e649b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0229-1139000000-427685474660b5750a8b

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	204.7815012	predicted	DarkChem Lite v0.1.0
[M-H]-	186.98395	predicted	DeepCCS 1.0 (2019)
[M+H]+	203.6186012	predicted	DarkChem Lite v0.1.0
[M+H]+	189.4067	predicted	DeepCCS 1.0 (2019)
[M+Na]+	205.3479012	predicted	DarkChem Lite v0.1.0
[M+Na]+	198.19756	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties