Metabolite desmethylcyclobenzaprine

Name

desmethylcyclobenzaprine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

T6X8KQ83F4

CAS number

Not Available

Weight

Average: 261.3609
Monoisotopic: 261.151749613

Chemical Formula

C₁₉H₁₉N

InChI Key

XECQQDXTQRYYBH-UHFFFAOYSA-N

InChI

InChI=1S/C19H19N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-13,20H,6,14H2,1H3

IUPAC Name

methyl(3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylidene}propyl)amine

SMILES

CNCCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-9040000000-4db15d9de08e8b166584
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03e9-0090000000-d0fa58694af87f0383f4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0090000000-079e2801eeb2c49a86b4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-cd9b028be72725f67fa5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0090000000-2594b9a8e93e98f076e5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gc0-0190000000-732ba55d815646df4a61
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0190000000-ad05d8ba94923d6058bf

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	175.8365895	predicted	DarkChem Lite v0.1.0
[M-H]-	158.82758	predicted	DeepCCS 1.0 (2019)
[M+H]+	176.3679895	predicted	DarkChem Lite v0.1.0
[M+H]+	161.18558	predicted	DeepCCS 1.0 (2019)
[M+Na]+	175.9010895	predicted	DarkChem Lite v0.1.0
[M+Na]+	167.27873	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties