Metabolite 4'-OH-aceclofenac

Name

4'-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

BTDFYMBLEDMWOK-UHFFFAOYSA-N

InChI

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

IUPAC Name

2-[(2-{2-[(2,6-dichloro-4-hydroxyphenyl)amino]phenyl}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(O)C([H])=C2Cl)C([H])=C([H])C([H])=C1[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006x-0079000000-125aef7d5f1a1dc0c4e9
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	splash10-014m-0091000000-38f22e5968f0cbcea6f0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-005c-9060000000-9a06d77a37236b7105f7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0159-0391000000-3f13a009e72e3dd02d38
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-2de7fe28b39247eb5cbb

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	181.59795	predicted	DeepCCS 1.0 (2019)
[M+H]+	183.52599	predicted	DeepCCS 1.0 (2019)
[M+Na]+	189.2664	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties