Metabolite Tamsulosin M-4-Glu Metabolite

Name

Tamsulosin M-4-Glu Metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 570.61
Monoisotopic: 570.188331097

Chemical Formula

C₂₅H₃₄N₂O₁₁S

InChI Key

CTLBCLDMUREQDB-PRJJIPKKSA-N

InChI

InChI=1S/C25H34N2O11S/c1-3-35-16-6-4-5-7-17(16)36-11-10-27-14(2)12-15-8-9-18(19(13-15)39(26,33)34)37-25-22(30)20(28)21(29)23(38-25)24(31)32/h4-9,13-14,20-23,25,27-30H,3,10-12H2,1-2H3,(H,31,32)(H2,26,33,34)/t14-,20+,21+,22-,23+,25?/m1/s1

IUPAC Name

(2S,3S,4S,5R)-6-{4-[(2R)-2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl]-2-sulfamoylphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)S(N)(=O)=O

Reactions

Tamsulosin

Tamsulosin M-4 Metabolite
- Tamsulosin M-4 Metabolite
  
  Tamsulosin M-4-Glu Metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uki-0001930000-f9d7b1dcc38e976b10a7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0100490000-05381484621a9ddcaf9b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-06si-3401960000-6b53754bb9ab84e73565
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0g30-0021940000-bc175b6fa08641d6ca31
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4l-7612930000-ec2f851f7d1138f12133
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052f-0391820000-2483055e699473afa05a

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	217.98097	predicted	DeepCCS 1.0 (2019)
[M+H]+	219.80588	predicted	DeepCCS 1.0 (2019)
[M+Na]+	225.4117	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.944 mg/mL	ALOGPS
logP	1.2	ALOGPS
logP	-2	Chemaxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.43	Chemaxon
pKa (Strongest Basic)	9.25	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	12	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	207.1 Å²	Chemaxon
Rotatable Bond Count	13	Chemaxon
Refractivity	136.39 m³·mol^-1	Chemaxon
Polarizability	57.35 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 Tamsulosin M-4-Glu Metabolite

Structure for Tamsulosin M-4-Glu Metabolite

Collision Cross Sections (CCS)