Metabolite 4'-Hydroxymephenytoin

Name

4'-Hydroxymephenytoin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 234.255
Monoisotopic: 234.100442319

Chemical Formula

C₁₂H₁₄N₂O₃

InChI Key

OQPLORUDZLXXPD-LBPRGKRZSA-N

InChI

InChI=1S/C12H14N2O3/c1-3-12(8-4-6-9(15)7-5-8)10(16)14(2)11(17)13-12/h4-7,15H,3H2,1-2H3,(H,13,17)/t12-/m0/s1

IUPAC Name

(4S)-4-ethyl-2-hydroxy-4-(4-hydroxyphenyl)-1-methyl-4,5-dihydro-1H-imidazol-5-one

SMILES

CC[C@]1(NC(=O)N(C)C1=O)C1=CC=C(O)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0190000000-19ad7ce10224fbcd5f9c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001u-4940000000-3113e6449a9259f34600
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001l-8890000000-5df6486042fe98ba80c3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001l-7960000000-e3f4b2847c216aa7171a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-066s-2920000000-ac15b26039adf5931dc6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000f-5900000000-9e941755da005ef0f2c5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0190000000-78ce6775b3b10b2ee515
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001l-7980000000-b85f0f29adb66ba4bcb1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uel-2930000000-23bcc9b15987c5c776e0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001l-6950000000-f2be6a6918d9b045e706
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0007-5910000000-11069a0a3b8eeba99e0a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-066s-1930000000-c9d881e1348fef4f18d4

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	161.9170395	predicted	DarkChem Lite v0.1.0
[M-H]-	161.9170395	predicted	DarkChem Lite v0.1.0
[M-H]-	157.76576	predicted	DeepCCS 1.0 (2019)
[M-H]-	157.02531	predicted	DeepCCS 1.0 (2019)
[M-H]-	157.76576	predicted	DeepCCS 1.0 (2019)
[M-H]-	157.02531	predicted	DeepCCS 1.0 (2019)
[M+H]+	162.7183395	predicted	DarkChem Lite v0.1.0
[M+H]+	162.7183395	predicted	DarkChem Lite v0.1.0
[M+H]+	160.16132	predicted	DeepCCS 1.0 (2019)
[M+H]+	159.42088	predicted	DeepCCS 1.0 (2019)
[M+H]+	160.16132	predicted	DeepCCS 1.0 (2019)
[M+H]+	159.42088	predicted	DeepCCS 1.0 (2019)
[M+Na]+	162.0436395	predicted	DarkChem Lite v0.1.0
[M+Na]+	162.0436395	predicted	DarkChem Lite v0.1.0
[M+Na]+	166.11888	predicted	DeepCCS 1.0 (2019)
[M+Na]+	165.36307	predicted	DeepCCS 1.0 (2019)
[M+Na]+	166.11888	predicted	DeepCCS 1.0 (2019)
[M+Na]+	165.36307	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties