Metabolite Tamsulosin M-1-Glu Metabolite

Name

Tamsulosin M-1-Glu Metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 556.58
Monoisotopic: 556.172681032

Chemical Formula

C₂₄H₃₂N₂O₁₁S

InChI Key

KRNAKGYTUVWFRK-AOCRQYMOSA-N

InChI

InChI=1S/C24H32N2O11S/c1-13(11-14-7-8-17(34-2)18(12-14)38(25,32)33)26-9-10-35-15-5-3-4-6-16(15)36-24-21(29)19(27)20(28)22(37-24)23(30)31/h3-8,12-13,19-22,24,26-29H,9-11H2,1-2H3,(H,30,31)(H2,25,32,33)/t13-,19+,20+,21-,22+,24?/m1/s1

IUPAC Name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(2-{[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino}ethoxy)phenoxy]oxane-2-carboxylic acid

SMILES

COC1=C(C=C(C[C@@H](C)NCCOC2=CC=CC=C2OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)S(N)(=O)=O

Reactions

Tamsulosin

Tamsulosin M-1 Metabolite
- Tamsulosin M-1 Metabolite
  
  Tamsulosin M-1-Glu Metabolite
- Tamsulosin M-1 Metabolite
  
  Tamsulosin M-1-Sul Metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0192020000-1dd08482a6a70c04f945
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00or-1090000000-4e3a9d28379c2e2417d9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05r0-8572940000-f602ae33f544584bf123
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00c9-0592320000-de7cd9405966344c90f5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kr-5293710000-e378d6d9ddb8c5a9a081
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0kk9-0392210000-8484b705bf25a187ed39

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	220.9417	predicted	DeepCCS 1.0 (2019)
[M+H]+	222.76657	predicted	DeepCCS 1.0 (2019)
[M+Na]+	228.37239	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.895 mg/mL	ALOGPS
logP	0.67	ALOGPS
logP	-2.4	Chemaxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.86	Chemaxon
pKa (Strongest Basic)	9.28	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	12	Chemaxon
Refractivity	131.65 m³·mol^-1	Chemaxon
Polarizability	54.42 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-1-Glu Metabolite

Structure for Tamsulosin M-1-Glu Metabolite

Collision Cross Sections (CCS)