Metabolite 5-Carboxylic acid tolterodine

Name

5-Carboxylic acid tolterodine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

X36M6M5D8A

CAS number

Not Available

Weight

Average: 355.4706
Monoisotopic: 355.214743799

Chemical Formula

C₂₂H₂₉NO₃

InChI Key

NKTNTJFTBRPQIZ-LJQANCHMSA-N

InChI

InChI=1S/C22H29NO3/c1-15(2)23(16(3)4)13-12-19(17-8-6-5-7-9-17)20-14-18(22(25)26)10-11-21(20)24/h5-11,14-16,19,24H,12-13H2,1-4H3,(H,25,26)/t19-/m1/s1

IUPAC Name

3-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoic acid

SMILES

CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(=C1)C(O)=O)C(C)C

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-06ri-0239000000-782a51e3ab9394cdb025
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0019000000-44a11ac5b7f7c90827ad
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-024r-5896000000-97e63d8f21e02692976e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052f-3493000000-9a0a206cb728e9db8d13
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006x-5962000000-48d910dfd1797368a39e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0feg-3941000000-c875a0ba28a910f41ec7

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	187.73866	predicted	DeepCCS 1.0 (2019)
[M+H]+	190.09665	predicted	DeepCCS 1.0 (2019)
[M+Na]+	197.01674	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties