Metabolite 5-O-Desmethylomeprazole

Name

5-O-Desmethylomeprazole

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

70LM138BBC

CAS number

Not Available

Weight

Average: 331.39
Monoisotopic: 331.099062593

Chemical Formula

C₁₆H₁₇N₃O₃S

InChI Key

TWXDTVZNDQKCOS-QHCPKHFHSA-N

InChI

InChI=1S/C16H17N3O3S/c1-9-7-17-14(10(2)15(9)22-3)8-23(21)16-18-12-5-4-11(20)6-13(12)19-16/h4-7,20H,8H2,1-3H3,(H,18,19)/t23-/m0/s1

IUPAC Name

2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-6-ol

SMILES

[H]N1C(=NC2=C1C([H])=C(O)C([H])=C2[H])[S@@](=O)C([H])([H])C1=NC([H])=C(C(OC([H])([H])[H])=C1C([H])([H])[H])C([H])([H])[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001j-0819000000-ebdb7ad1643576af387b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-1926000000-0f732c9840b9c790522e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f89-0924000000-56b4bfa7f28774c45cd6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-2900000000-3217b9bed244499bfa70
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gc0-0900000000-3e202e17bc85009cac69
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03l0-6900000000-b5bf24b4d25aa66fba71

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	197.4739651	predicted	DarkChem Lite v0.1.0
[M-H]-	177.87097	predicted	DeepCCS 1.0 (2019)
[M+H]+	198.7038651	predicted	DarkChem Lite v0.1.0
[M+H]+	179.91698	predicted	DeepCCS 1.0 (2019)
[M+Na]+	197.4209651	predicted	DarkChem Lite v0.1.0
[M+Na]+	185.94252	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties