Metabolite Desmethyl cariprazine

Name

Desmethyl cariprazine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

286RCD7025

CAS number

Not Available

Weight

Average: 413.39
Monoisotopic: 412.179667

Chemical Formula

C₂₀H₃₀Cl₂N₄O

InChI Key

WMQLLTKSISGWHQ-WKILWMFISA-N

InChI

InChI=1S/C20H30Cl2N4O/c1-23-20(27)24-16-7-5-15(6-8-16)9-10-25-11-13-26(14-12-25)18-4-2-3-17(21)19(18)22/h2-4,15-16H,5-14H2,1H3,(H2,23,24,27)/t15-,16-

IUPAC Name

3-methyl-1-[(1r,4r)-4-{2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl}cyclohexyl]urea

SMILES

CNC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)C2=C(Cl)C(Cl)=CC=C2)CC1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0001900000-89b2ad64ec8d89811b9e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ik9-0005900000-d377a05e31cc182fab2b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-08g0-0009400000-ac1408df6b03bca6940d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ikc-9018600000-0a40c08c18e675bcc9af
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-08i0-0491100000-96e5a21b28abb25ab676
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01po-9316400000-027a228e397c4ca86fc9

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	190.35316	predicted	DeepCCS 1.0 (2019)
[M+H]+	192.71117	predicted	DeepCCS 1.0 (2019)
[M+Na]+	199.49178	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties