Metabolite 3-OH-zotepine

Name

3-OH-zotepine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 347.86
Monoisotopic: 347.0746777

Chemical Formula

C₁₈H₁₈ClNO₂S

InChI Key

MOEFMTBUTHFFHY-UHFFFAOYSA-N

InChI

InChI=1S/C18H18ClNO2S/c1-20(2)7-8-22-16-9-12-3-5-14(21)11-18(12)23-17-6-4-13(19)10-15(16)17/h3-6,9-11,21H,7-8H2,1-2H3

IUPAC Name

13-chloro-10-[2-(dimethylamino)ethoxy]-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-ol

SMILES

[H]C1=C([H])C2=C(SC3=C(C([H])=C(Cl)C([H])=C3[H])C(OC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])=C2[H])C([H])=C1O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-9000000000-af35ae81a83b3e7cf440
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dj-0095000000-84e944e4c20c46390a8c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-9013000000-d75b81963ee0f5228dd8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-1092000000-05bf2747165fceeda649
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-9010000000-2ff74080bc9d67c67a33
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9050000000-bb3ce0fbf736e8f1448a

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	171.39708	predicted	DeepCCS 1.0 (2019)
[M+H]+	173.22197	predicted	DeepCCS 1.0 (2019)
[M+Na]+	178.90428	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties