Metabolite 2'-(glutathion-S-yl)-deschloro-diclofenac

Name

2'-(glutathion-S-yl)-deschloro-diclofenac

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 567.01
Monoisotopic: 566.1238127

Chemical Formula

C₂₄H₂₇ClN₄O₈S

InChI Key

WVIHJYXEEMZIDD-RDJZCZTQSA-N

InChI

InChI=1S/C24H27ClN4O8S/c25-14-5-3-7-18(22(14)29-16-6-2-1-4-13(16)10-20(31)32)38-12-17(23(35)27-11-21(33)34)28-19(30)9-8-15(26)24(36)37/h1-7,15,17,29H,8-12,26H2,(H,27,35)(H,28,30)(H,31,32)(H,33,34)(H,36,37)/t15-,17-/m0/s1

IUPAC Name

(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(2-{[2-(carboxymethyl)phenyl]amino}-3-chlorophenyl)sulfanyl]ethyl]carbamoyl}butanoic acid

SMILES

N[C@@H](CCC(=O)N[C@@H](CSC1=CC=CC(Cl)=C1NC1=CC=CC=C1CC(O)=O)C(=O)NCC(O)=O)C(O)=O

Reactions

Diclofenac

Diclofenac radical
- Diclofenac radical
  
  2'-(glutathion-S-yl)-deschloro-diclofenac

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0000390000-0a59fe0dc3262cfda04a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00rt-7930270000-81a04145b201f409cc9d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dr-1012940000-8a57382c99869b8ae949
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0037-5920430000-1f847822b665e38d3206
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-9111400000-150bc837e0abae2b4a9b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000x-9610020000-a24cb4d835d8e1428162

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	207.08533	predicted	DeepCCS 1.0 (2019)
[M+H]+	209.4809	predicted	DeepCCS 1.0 (2019)
[M+Na]+	215.39342	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0116 mg/mL	ALOGPS
logP	-0.54	ALOGPS
logP	-1.5	Chemaxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	1.76	Chemaxon
pKa (Strongest Basic)	9.31	Chemaxon
Physiological Charge	-2	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	7	Chemaxon
Polar Surface Area	208.15 Å²	Chemaxon
Rotatable Bond Count	15	Chemaxon
Refractivity	138.29 m³·mol^-1	Chemaxon
Polarizability	54.62 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 2'-(glutathion-S-yl)-deschloro-diclofenac

Structure for 2'-(glutathion-S-yl)-deschloro-diclofenac

Collision Cross Sections (CCS)