Metabolite 7-Hydroxyquetiapine

Name

7-Hydroxyquetiapine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

LO2PHD1746

CAS number

Not Available

Weight

Average: 399.51
Monoisotopic: 399.161662851

Chemical Formula

C₂₁H₂₅N₃O₃S

InChI Key

VEGVCHRFYPFJFO-UHFFFAOYSA-N

InChI

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

IUPAC Name

10-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-5-ol

SMILES

OCCOCCN1CCN(CC1)C1=NC2=C(SC3=CC=CC=C13)C=C(O)C=C2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0002900000-f5eb1b93beedee3a51ca
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-1009000000-90718f4825cb547a5d29
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f89-0009400000-89dafabbd2768e7552a3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9008000000-1a0ee3bbace7383266a2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00p0-0296100000-05feff701b04831b6c9f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0007-2379000000-91ac6bbc01c6b37660c7

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	207.3425012	predicted	DarkChem Lite v0.1.0
[M-H]-	192.38686	predicted	DeepCCS 1.0 (2019)
[M+H]+	208.3286012	predicted	DarkChem Lite v0.1.0
[M+H]+	195.02727	predicted	DeepCCS 1.0 (2019)
[M+Na]+	208.7368012	predicted	DarkChem Lite v0.1.0
[M+Na]+	203.73843	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties