Metabolite Trandolaprilat

Name

Trandolaprilat

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 402.484
Monoisotopic: 402.21547208

Chemical Formula

C₂₂H₃₀N₂O₅

InChI Key

AHYHTSYNOHNUSH-HXFGRODQSA-N

InChI

InChI=1S/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)/t14-,16+,17-,18-,19-/m0/s1

IUPAC Name

(2S,3aR,7aS)-1-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]-octahydro-1H-indole-2-carboxylic acid

SMILES

C[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(O)=O

Reactions

Trandolapril

Trandolaprilat

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-053r-9527000000-a643d41bd64e07adba5a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-114i-0638900000-7abfab0683eb740829f1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0132900000-145134302fbe25c7dde9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-1901000000-d89444d257fece5eb9c2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03xr-0911100000-4118b190288fb99bc0c4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-3920000000-343cceda74d2912aba64
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-1900000000-c0bd5f5bccadb332fcfb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-114i-0638900000-7abfab0683eb740829f1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0132900000-145134302fbe25c7dde9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-1901000000-d89444d257fece5eb9c2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03xr-0911100000-4118b190288fb99bc0c4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-3920000000-343cceda74d2912aba64
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-1900000000-c0bd5f5bccadb332fcfb
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	208.8242921	predicted	DarkChem Lite v0.1.0
[M-H]-	187.13914	predicted	DeepCCS 1.0 (2019)
[M-H]-	208.8242921	predicted	DarkChem Lite v0.1.0
[M-H]-	187.13914	predicted	DeepCCS 1.0 (2019)
[M+H]+	202.4655921	predicted	DarkChem Lite v0.1.0
[M+H]+	189.53471	predicted	DeepCCS 1.0 (2019)
[M+H]+	202.4655921	predicted	DarkChem Lite v0.1.0
[M+H]+	189.53471	predicted	DeepCCS 1.0 (2019)
[M+Na]+	202.4549921	predicted	DarkChem Lite v0.1.0
[M+Na]+	195.44724	predicted	DeepCCS 1.0 (2019)
[M+Na]+	202.4549921	predicted	DarkChem Lite v0.1.0
[M+Na]+	195.44724	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060583
ChemSpider: 4576532
ChEBI: 141521
ChEMBL: CHEMBL1201387
ZINC: ZINC000003784432
PDBe Ligand: X93
Wikipedia: Trandolapril

Predicted Properties

Property	Value	Source
Water Solubility	0.0834 mg/mL	ALOGPS
logP	0.77	ALOGPS
logP	0.19	Chemaxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.13	Chemaxon
pKa (Strongest Basic)	8.04	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	106.94 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	106.27 m³·mol^-1	Chemaxon
Polarizability	42.91 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Trandolaprilat

Structure for Trandolaprilat

Collision Cross Sections (CCS)