Metabolite O-demethylated acemetacin

Name

O-demethylated acemetacin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 401.8
Monoisotopic: 401.0666149

Chemical Formula

C₂₀H₁₆ClNO₆

InChI Key

MFUVPOXNHFTYBY-UHFFFAOYSA-N

InChI

InChI=1S/C20H16ClNO6/c1-11-15(9-19(26)28-10-18(24)25)16-8-14(23)6-7-17(16)22(11)20(27)12-2-4-13(21)5-3-12/h2-8,23H,9-10H2,1H3,(H,24,25)

IUPAC Name

2-({2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methyl-1H-indol-3-yl]acetyl}oxy)acetic acid

SMILES

CC1=C(CC(=O)OCC(O)=O)C2=C(C=CC(O)=C2)N1C(=O)C1=CC=C(Cl)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ug0-0409700000-b35af900794b04fab1a4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052k-3598100000-d35fb4affd665d39c317
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9000100000-601e9f03b8eebf1c9767
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052r-0900000000-b119befde5feff94a1cd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9332000000-22428ada0fed051832df
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9100000000-d6b8f7d7eb026fdef6e4

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	187.6119	predicted	DeepCCS 1.0 (2019)
[M+H]+	189.9699	predicted	DeepCCS 1.0 (2019)
[M+Na]+	196.35059	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties