Metabolite Tamsulosin M-2-Glu Metabolite

Name

Tamsulosin M-2-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

PCZFTNSHHJSLKZ-WRFKPDOUSA-N

InChI

InChI=1S/C26H36N2O12S/c1-4-37-19-13-16(39-26-23(31)21(29)22(30)24(40-26)25(32)33)6-8-17(19)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-[3-ethoxy-4-(2-{[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino}ethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

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

Reactions

Tamsulosin

Tamsulosin M-2 Metabolite
- Tamsulosin M-2 Metabolite
  
  Tamsulosin M-2-Glu Metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fc0-0491276000-e8b3c73c05a8e5a9a8ca
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0092-0801190000-f4c1d72dbccd5ce847d3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0489501000-d97c6dfe7ed6a86fce36
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fbd-2937270000-21b7d524612aa4361420
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-1690222000-dce801040bb9d69fefdd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udm-5716590000-ca709e9eb7b7cbda72f2

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	223.58023	predicted	DeepCCS 1.0 (2019)
[M+H]+	225.40514	predicted	DeepCCS 1.0 (2019)
[M+Na]+	231.01094	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.532 mg/mL	ALOGPS
logP	1.12	ALOGPS
logP	-2.2	Chemaxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	2.53	Chemaxon
pKa (Strongest Basic)	9.29	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	59.83 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-2-Glu Metabolite

Structure for Tamsulosin M-2-Glu Metabolite

Collision Cross Sections (CCS)