Metabolite Perindopril Acyl-beta-D-glucuronide

Name

Perindopril Acyl-beta-D-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 544.5919
Monoisotopic: 544.263210132

Chemical Formula

C₂₅H₄₀N₂O₁₁

InChI Key

VEYBPHDESXGJIN-VEYQHAJCSA-N

InChI

InChI=1S/C25H40N2O11/c1-4-8-14(23(34)36-5-2)26-12(3)21(31)27-15-10-7-6-9-13(15)11-16(27)24(35)38-25-19(30)17(28)18(29)20(37-25)22(32)33/h12-20,25-26,28-30H,4-11H2,1-3H3,(H,32,33)/t12-,13-,14-,15-,16?,17?,18?,19?,20?,25?/m0/s1

IUPAC Name

6-[(3aS,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}propanoyl]-octahydro-1H-indole-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2CC1C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C(=O)OCC

Reactions

Perindopril

Perindopril Acyl-beta-D-glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0002-9132010000-85898f96afae0bda0710
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006t-1112490000-d04a0cdbe1bdbf405437
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kp-0119280000-f88095e6865fc99a3eb8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-6912550000-471a21e420f999d718ba
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-054o-1315920000-a3463153f7a7312284e7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dj-3921200000-3c36f2c5b648aaa633fb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kf-2923510000-d94d4ae8d3e9c506586a

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	254.4109145	predicted	DarkChem Lite v0.1.0
[M-H]-	214.53232	predicted	DeepCCS 1.0 (2019)
[M+H]+	253.0685145	predicted	DarkChem Lite v0.1.0
[M+H]+	216.50761	predicted	DeepCCS 1.0 (2019)
[M+Na]+	253.8735145	predicted	DarkChem Lite v0.1.0
[M+Na]+	222.29942	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060623
ChemSpider: 23936981
ChEBI: 172738

Predicted Properties

Property	Value	Source
Water Solubility	7.95 mg/mL	ALOGPS
logP	0.52	ALOGPS
logP	-1.7	Chemaxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.13	Chemaxon
pKa (Strongest Basic)	5.47	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	192.16 Å²	Chemaxon
Rotatable Bond Count	12	Chemaxon
Refractivity	127.99 m³·mol^-1	Chemaxon
Polarizability	56.49 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Perindopril Acyl-beta-D-glucuronide

Structure for Perindopril Acyl-beta-D-glucuronide

Collision Cross Sections (CCS)