Metabolite N,N,O-tridesmethyl-tramadol

Name

N,N,O-tridesmethyl-tramadol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

SRZ6938M82

CAS number

Not Available

Weight

Average: 221.2955
Monoisotopic: 221.141578857

Chemical Formula

C₁₃H₁₉NO₂

InChI Key

MJTYLDGVLFSXDG-YPMHNXCESA-N

InChI

InChI=1S/C13H19NO2/c14-9-11-4-1-2-7-13(11,16)10-5-3-6-12(15)8-10/h3,5-6,8,11,15-16H,1-2,4,7,9,14H2/t11-,13+/m1/s1

IUPAC Name

3-[(1R,2R)-2-(aminomethyl)-1-hydroxycyclohexyl]phenol

SMILES

NC[C@H]1CCCC[C@]1(O)C1=CC(O)=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-001i-9710000000-268db0f1aebc53cd419f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dr-0690000000-3e9eb888b9ee4123b2a3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0960000000-3bebdcd53a9f770116c8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ir9-1960000000-3d0af14a2ac8ff4849c2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-1490000000-ca663ea0e7ccc0f396dd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006x-9700000000-8c1292b6317ccaf15374
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fi0-5900000000-59b227d255ef2e2c9228

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	158.5558959	predicted	DarkChem Lite v0.1.0
[M-H]-	158.2958959	predicted	DarkChem Lite v0.1.0
[M-H]-	152.86371	predicted	DeepCCS 1.0 (2019)
[M+H]+	159.0337959	predicted	DarkChem Lite v0.1.0
[M+H]+	159.2388959	predicted	DarkChem Lite v0.1.0
[M+H]+	155.22171	predicted	DeepCCS 1.0 (2019)
[M+Na]+	158.6383959	predicted	DarkChem Lite v0.1.0
[M+Na]+	158.4827959	predicted	DarkChem Lite v0.1.0
[M+Na]+	161.31485	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties