Metabolite 2-OH-zotepine

Name

2-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

MCQGRTOFLHWZAG-UHFFFAOYSA-N

InChI

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

SMILES

[H]C1=C([H])C2=C(C([H])=C1O)C([H])=C(OC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])C1=C(S2)C([H])=C([H])C(Cl)=C1[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-9000000000-8af898f7272177e92c72
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dj-0095000000-0ab41b5779a242a49870
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-9002000000-d7d3bb22b8d1e1460a29
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0091000000-aaad12ee543e4758f24a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-9000000000-6ce9b9f904c5472eb43f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dj-0090000000-96662a4546e560f0d876

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	187.43222	predicted	DeepCCS 1.0 (2019)
[M+H]+	189.32762	predicted	DeepCCS 1.0 (2019)
[M+Na]+	195.3195	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties