Metabolite Tamsulosin M-3-Glu Metabolite

Name

Tamsulosin M-3-Glu Metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 600.64
Monoisotopic: 600.198895781

Chemical Formula

C₂₆H₃₆N₂O₁₂S

InChI Key

CWFKGKKDJKVLTL-WRFKPDOUSA-N

InChI

InChI=1S/C26H36N2O12S/c1-4-37-17-8-6-16(39-26-23(31)21(29)22(30)24(40-26)25(32)33)13-19(17)38-10-9-28-14(2)11-15-5-7-18(36-3)20(12-15)41(27,34)35/h5-8,12-14,21-24,26,28-31H,4,9-11H2,1-3H3,(H,32,33)(H2,27,34,35)/t14-,21+,22+,23-,24+,26?/m1/s1

IUPAC Name

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

SMILES

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

Reactions

Tamsulosin

Tamsulosin M-3 Metabolite
- Tamsulosin M-3 Metabolite
  
  Tamsulosin M-3-Glu Metabolite
- Tamsulosin M-3 Metabolite
  
  Tamsulosin M-3-Sul Metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fc0-0751496000-c38a5b2558b9b48b2c63
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0092-0411090000-d4b4a9f8a95d03d17f72
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05e9-0590621000-21fac65807f2bd50434f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-1116190000-eaa57c5e1310429eb53a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0w29-1561792000-dba2008aff9ea39bf424
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0umi-1658590000-a5990f67f2fe7b669b2e

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	222.8842	predicted	DeepCCS 1.0 (2019)
[M+H]+	224.70909	predicted	DeepCCS 1.0 (2019)
[M+Na]+	230.3149	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.572 mg/mL	ALOGPS
logP	1.11	ALOGPS
logP	-2.2	Chemaxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	2.53	Chemaxon
pKa (Strongest Basic)	9.27	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	13	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	216.33 Å²	Chemaxon
Rotatable Bond Count	14	Chemaxon
Refractivity	142.86 m³·mol^-1	Chemaxon
Polarizability	59.95 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 Tamsulosin M-3-Glu Metabolite

Structure for Tamsulosin M-3-Glu Metabolite

Collision Cross Sections (CCS)