Metabolite des-4-chlorobenzoyl-indomethacin glucuronide

Name

des-4-chlorobenzoyl-indomethacin glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 397.38
Monoisotopic: 397.137281325

Chemical Formula

C₁₈H₂₃NO₉

InChI Key

JVSLYCAAXGSHQC-UHFFFAOYSA-N

InChI

InChI=1S/C18H23NO9/c1-7-9(10-5-8(26-2)3-4-11(10)19-7)6-12(20)27-18-15(23)13(21)14(22)16(28-18)17(24)25/h3-5,12-16,18-23H,6H2,1-2H3,(H,24,25)

IUPAC Name

3,4,5-trihydroxy-6-[1-hydroxy-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethoxy]oxane-2-carboxylic acid

SMILES

COC1=CC2=C(NC(C)=C2CC(O)OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udj-0096000000-807d73b1a26b835cc5a0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05bk-3986000000-cc536b7d5abd3f67777c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ufr-0950000000-abff271614f00cee3aec
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00ba-2945000000-0661806db6dca9f12132
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ir9-0943000000-3415211ac67805e26168
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0pbl-4973000000-b91ccfbcea395a2cec6b

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	186.52199	predicted	DeepCCS 1.0 (2019)
[M+H]+	188.87999	predicted	DeepCCS 1.0 (2019)
[M+Na]+	195.5718	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties