Metabolite 5-OH-aceclofenac

Name

5-OH-aceclofenac

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 370.18
Monoisotopic: 369.0170779

Chemical Formula

C₁₆H₁₃Cl₂NO₅

InChI Key

IUSFDHLZHGPYRJ-UHFFFAOYSA-N

InChI

InChI=1S/C16H13Cl2NO5/c17-11-2-1-3-12(18)16(11)19-13-5-4-10(20)6-9(13)7-15(23)24-8-14(21)22/h1-6,19-20H,7-8H2,(H,21,22)

IUPAC Name

2-[(2-{2-[(2,6-dichlorophenyl)amino]-5-hydroxyphenyl}acetyl)oxy]acetic acid

SMILES

[H]OC(=O)C([H])([H])OC(=O)C([H])([H])C1=C(N([H])C2=C(Cl)C([H])=C([H])C([H])=C2Cl)C([H])=C([H])C(O)=C1[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fkc-0049000000-9af23bea763ddab426f4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9000000000-a21e7386f16ba6c0846e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00or-0090000000-7dd544438e3461f6d7a7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-003r-9030000000-b228d37da00389220c00
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0591000000-6f26df99dd36469e1db7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9021000000-475a5b4a0b6fcf6f2fd9

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	185.13365	predicted	DeepCCS 1.0 (2019)
[M+H]+	186.95853	predicted	DeepCCS 1.0 (2019)
[M+Na]+	193.256	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties