Metabolite rac Ketorolac Glucuronide

Name

rac Ketorolac Glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 431.397
Monoisotopic: 431.12163126

Chemical Formula

C₂₁H₂₁NO₉

InChI Key

OAKSFFKSMVSYJD-JRVQSNPHSA-N

InChI

InChI=1S/C21H21NO9/c23-14(10-4-2-1-3-5-10)13-7-6-12-11(8-9-22(12)13)20(29)31-21-17(26)15(24)16(25)18(30-21)19(27)28/h1-7,11,15-18,21,24-26H,8-9H2,(H,27,28)/t11?,15-,16-,17+,18-,21-/m1/s1

IUPAC Name

(2R,3R,4R,5S,6R)-6-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

[H]C1(CCN2C(=CC=C12)C(=O)C1=CC=CC=C1)C(=O)O[C@@]1([H])O[C@@]([H])(C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

Reactions

Ketorolac

rac Ketorolac Glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-053i-0390700000-e5b4f633d1efaeef5ec5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ue9-0190400000-69b0ebf31c5d8e58e4ed
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052r-0590000000-df8b4a50902a6ff52c4a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-5933100000-c115c47530a9c49b74de
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0935200000-7e32fd5857344fcf202a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ue9-1592100000-bfdfac648d5c01ef8961

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	177.28847	predicted	DeepCCS 1.0 (2019)
[M+H]+	179.11336	predicted	DeepCCS 1.0 (2019)
[M+Na]+	184.8014	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.81 mg/mL	ALOGPS
logP	0.7	ALOGPS
logP	0.34	Chemaxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.25	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	155.52 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	102.49 m³·mol^-1	Chemaxon
Polarizability	42.52 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite rac Ketorolac Glucuronide

Structure for rac Ketorolac Glucuronide

Collision Cross Sections (CCS)