Metabolite N-desmethyl olopatadine

Name

N-desmethyl olopatadine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

B32K679JBG

CAS number

Not Available

Weight

Average: 323.3856
Monoisotopic: 323.152143543

Chemical Formula

C₂₀H₂₁NO₃

InChI Key

VQMJUHOJPCPUAM-IDUWFGFVSA-N

InChI

InChI=1S/C20H21NO3/c1-21-10-4-7-17-16-6-3-2-5-15(16)13-24-19-9-8-14(11-18(17)19)12-20(22)23/h2-3,5-9,11,21H,4,10,12-13H2,1H3,(H,22,23)/b17-7-

IUPAC Name

2-[(2Z)-2-[3-(methylamino)propylidene]-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-5-yl]acetic acid

SMILES

CNCC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-9051000000-0d304c62938d3b676b83
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05fu-0079000000-935756ee67fde32bf231
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0009000000-6dbaac63f13a4163e305
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00b9-0096000000-82c70de689281f67c793
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0092000000-02818d9657e8ca667225
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fl3-2092000000-9a43980b528f7c25cc06
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-007k-0090000000-cfb309d929e3e16cc789

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	193.6579164	predicted	DarkChem Lite v0.1.0
[M-H]-	193.6420582	predicted	DarkChem Lite v0.1.0
[M-H]-	183.79173	predicted	DeepCCS 1.0 (2019)
[M+H]+	194.3736164	predicted	DarkChem Lite v0.1.0
[M+H]+	194.1903582	predicted	DarkChem Lite v0.1.0
[M+H]+	186.25865	predicted	DeepCCS 1.0 (2019)
[M+Na]+	194.3682164	predicted	DarkChem Lite v0.1.0
[M+Na]+	193.8380582	predicted	DarkChem Lite v0.1.0
[M+Na]+	193.98006	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties