Metabolite Promethazine Hydroxy Metabolite

Name

Promethazine Hydroxy Metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 302.44
Monoisotopic: 302.14528451

Chemical Formula

C₁₇H₂₂N₂OS

InChI Key

BKXCJOZEXPYTPH-UHFFFAOYSA-N

InChI

InChI=1S/C17H22N2OS/c1-12(18(2)3)11-19-14-6-4-5-7-16(14)21-17-9-8-13(20)10-15(17)19/h4-10,12,15,17,20H,11H2,1-3H3

IUPAC Name

10-[2-(dimethylamino)propyl]-10,10a-dihydro-4aH-phenothiazin-2-ol

SMILES

CC(CN1C2C=C(O)C=CC2SC2=CC=CC=C12)N(C)C

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000j-9001000000-450b2668745b71a31aa3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0zfr-0059000000-c331f0290c586eb3dbc7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0k9j-9142000000-30ded6111d1a4ffa4d04
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0v4i-5196000000-923ee012491abd8a1de0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fxt-9181000000-3d0ea5d4808a8e4f6525
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0960000000-7fa85ce61763a8fe23bc

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	162.10861	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.46663	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.65428	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties