Metabolite Ramiprilat

Name

Ramiprilat

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 388.4574
Monoisotopic: 388.199822016

Chemical Formula

C₂₁H₂₈N₂O₅

InChI Key

KEDYTOTWMPBSLG-HILJTLORSA-N

InChI

InChI=1S/C21H28N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28)/t13-,15-,16-,17-,18-/m0/s1

IUPAC Name

(2S,3aS,6aS)-1-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]-octahydrocyclopenta[b]pyrrole-2-carboxylic acid

SMILES

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

Reactions

Ramipril

Ramiprilat

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00lu-9323000000-940b006da9cc06b5fc6f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01pc-0329000000-c6c95b23c1c9bc1420e6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0129000000-ca4996e2262139d40873
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-1901000000-1858036e717f6160764f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ik9-0912000000-183f4396a17a30d5d214
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-07bf-3910000000-285646638f48929a1af3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0w29-0900000000-4922fe2114280ad00d35
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01pc-0329000000-c6c95b23c1c9bc1420e6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0129000000-ca4996e2262139d40873
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-1901000000-1858036e717f6160764f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ik9-0912000000-183f4396a17a30d5d214
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-07bf-3910000000-285646638f48929a1af3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0w29-0900000000-4922fe2114280ad00d35
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]-	205.92262	predicted	DarkChem Lite v0.1.0
[M-H]-	184.80571	predicted	DeepCCS 1.0 (2019)
[M-H]-	205.92262	predicted	DarkChem Lite v0.1.0
[M-H]-	184.80571	predicted	DeepCCS 1.0 (2019)
[M+H]+	204.29872	predicted	DarkChem Lite v0.1.0
[M+H]+	187.20128	predicted	DeepCCS 1.0 (2019)
[M+H]+	204.29872	predicted	DarkChem Lite v0.1.0
[M+H]+	187.20128	predicted	DeepCCS 1.0 (2019)
[M+Na]+	204.56692	predicted	DarkChem Lite v0.1.0
[M+Na]+	193.11382	predicted	DeepCCS 1.0 (2019)
[M+Na]+	204.56692	predicted	DarkChem Lite v0.1.0
[M+Na]+	193.11382	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060579
ChemSpider: 4576531
ChEBI: 77363
ChEMBL: CHEMBL1201365
ZINC: ZINC000004217399

Predicted Properties

Property	Value	Source
Water Solubility	0.214 mg/mL	ALOGPS
logP	0.54	ALOGPS
logP	-0.18	Chemaxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.13	Chemaxon
pKa (Strongest Basic)	8.05	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	101.67 m³·mol^-1	Chemaxon
Polarizability	40.37 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 Ramiprilat

Structure for Ramiprilat

Collision Cross Sections (CCS)