Metabolite 5-hydroxy-6-glutathione conjugated diclofenac

Name

5-hydroxy-6-glutathione conjugated diclofenac

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 617.45
Monoisotopic: 616.079755

Chemical Formula

C₂₄H₂₆Cl₂N₄O₉S

InChI Key

CWOFSGUFDUJJIE-HOCLYGCPSA-N

InChI

InChI=1S/C24H26Cl2N4O9S/c25-12-2-1-3-13(26)21(12)30-15-5-6-17(31)22(11(15)8-19(33)34)40-10-16(23(37)28-9-20(35)36)29-18(32)7-4-14(27)24(38)39/h1-3,5-6,14,16,30-31H,4,7-10,27H2,(H,28,37)(H,29,32)(H,33,34)(H,35,36)(H,38,39)/t14-,16-/m0/s1

IUPAC Name

(2S)-2-amino-4-{[(1R)-2-{[2-(carboxymethyl)-3-[(2,6-dichlorophenyl)amino]-6-hydroxyphenyl]sulfanyl}-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoic acid

SMILES

N[C@@H](CCC(=O)N[C@@H](CSC1=C(CC(O)=O)C(NC2=C(Cl)C=CC=C2Cl)=CC=C1O)C(=O)NCC(O)=O)C(O)=O

Reactions

Diclofenac

5-hydroxy diclofenac

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-1000379000-d682bf968731d9764e0a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00xs-9751186000-c9212fb06bff0f3b110d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-2339870000-830aa8d4c43dfa38c6d1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-005c-5901340000-2869590ae04669dcc6fd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-9103220000-3428e8218e1553002cdc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000y-9810110000-f54cf80d3c97fba7de3f

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	215.17729	predicted	DeepCCS 1.0 (2019)
[M+H]+	217.57123	predicted	DeepCCS 1.0 (2019)
[M+Na]+	223.48419	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0134 mg/mL	ALOGPS
logP	-0.21	ALOGPS
logP	-1.2	Chemaxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	1.71	Chemaxon
pKa (Strongest Basic)	9.12	Chemaxon
Physiological Charge	-2	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	8	Chemaxon
Polar Surface Area	228.38 Å²	Chemaxon
Rotatable Bond Count	15	Chemaxon
Refractivity	145.08 m³·mol^-1	Chemaxon
Polarizability	58.59 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 5-hydroxy-6-glutathione conjugated diclofenac

Structure for 5-hydroxy-6-glutathione conjugated diclofenac

Collision Cross Sections (CCS)