Metabolite Perindoprilat glucuronide

Name

Perindoprilat glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 516.5387
Monoisotopic: 516.231910004

Chemical Formula

C₂₃H₃₆N₂O₁₁

InChI Key

DCYRDAKXQLERQS-FQCHSDBKSA-N

InChI

InChI=1S/C23H36N2O11/c1-4-13(20(30)31)24-10(2)19(29)25-14-8-6-5-7-12(14)9-15(25)21(32)36-23(22(33)34)18(28)17(27)16(26)11(3)35-23/h10-18,24,26-28H,4-9H2,1-3H3,(H,30,31)(H,33,34)/t10?,11-,12+,13?,14+,15+,16-,17+,18-,23-/m1/s1

IUPAC Name

(2R,3R,4S,5S,6R)-2-[(2S,3aS,7aS)-1-{2-[(1-carboxypropyl)amino]propanoyl}-octahydro-1H-indole-2-carbonyloxy]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid

SMILES

CCC(NC(C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O[C@@]1(O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O

Reactions

Perindopril

Perindoprilat glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-9221100000-f04d8168a6bc6034d5b7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-1200390000-9eb4cc95db41eb282c82
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0v4i-0002920000-222e351b75b535465dde
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-9200310000-e827f79be4a246b80d7f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0009500000-8343d374ee070a086d55
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01bc-4942110000-0569ce660f7402112cb7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0230-2905300000-c86c64160dad6052ac04

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	233.3957591	predicted	DarkChem Lite v0.1.0
[M-H]-	210.65761	predicted	DeepCCS 1.0 (2019)
[M+H]+	235.7200591	predicted	DarkChem Lite v0.1.0
[M+H]+	212.4825	predicted	DeepCCS 1.0 (2019)
[M+Na]+	235.7216591	predicted	DarkChem Lite v0.1.0
[M+Na]+	218.08832	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060863
ChemSpider: 156622
ChEBI: 185721

Predicted Properties

Property	Value	Source
Water Solubility	4.0 mg/mL	ALOGPS
logP	-0.33	ALOGPS
logP	-2.5	Chemaxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	2.79	Chemaxon
pKa (Strongest Basic)	7.78	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	203.16 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	118.8 m³·mol^-1	Chemaxon
Polarizability	50.95 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 Perindoprilat glucuronide

Structure for Perindoprilat glucuronide

Collision Cross Sections (CCS)