Metabolite 5-Hydroxyomeprazole

Name

5-Hydroxyomeprazole

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 361.415
Monoisotopic: 361.109626801

Chemical Formula

C₁₇H₁₉N₃O₄S

InChI Key

CMZHQFXXAAIBKE-UHFFFAOYSA-N

InChI

InChI=1S/C17H19N3O4S/c1-10-15(18-7-11(8-21)16(10)24-3)9-25(22)17-19-13-5-4-12(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)

IUPAC Name

(4-methoxy-6-{[(6-methoxy-1H-1,3-benzodiazol-2-yl)sulfinyl]methyl}-5-methylpyridin-3-yl)methanol

SMILES

COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(CO)C(OC)=C1C

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-01b9-0903000000-9ecfcf6e9345c41269b1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0005-0907000000-463f3ed0ca81413d969e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03ea-0932000000-9fd1c09d1245f0c8d3cf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ot-0902000000-fe6cf5079d009ac1ba77
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0feb-0910000000-8e5a2e513d4307ae7cde
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0901000000-e912c774aaba32cfc2de
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0059-2900000000-127d7fa22ecafab55f9c

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	208.9233215	predicted	DarkChem Lite v0.1.0
[M-H]-	209.0785215	predicted	DarkChem Lite v0.1.0
[M-H]-	208.9233215	predicted	DarkChem Lite v0.1.0
[M-H]-	209.0785215	predicted	DarkChem Lite v0.1.0
[M-H]-	182.86974	predicted	DeepCCS 1.0 (2019)
[M-H]-	182.86974	predicted	DeepCCS 1.0 (2019)
[M+H]+	210.1041215	predicted	DarkChem Lite v0.1.0
[M+H]+	210.0690215	predicted	DarkChem Lite v0.1.0
[M+H]+	210.1041215	predicted	DarkChem Lite v0.1.0
[M+H]+	210.0690215	predicted	DarkChem Lite v0.1.0
[M+H]+	185.22774	predicted	DeepCCS 1.0 (2019)
[M+H]+	185.22774	predicted	DeepCCS 1.0 (2019)
[M+Na]+	208.7864215	predicted	DarkChem Lite v0.1.0
[M+Na]+	208.5143215	predicted	DarkChem Lite v0.1.0
[M+Na]+	208.7864215	predicted	DarkChem Lite v0.1.0
[M+Na]+	208.5143215	predicted	DarkChem Lite v0.1.0
[M+Na]+	192.05754	predicted	DeepCCS 1.0 (2019)
[M+Na]+	192.05754	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties