Metabolite N-Desalkylvicriviroc

Name

N-Desalkylvicriviroc

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 331.4558
Monoisotopic: 331.237210575

Chemical Formula

C₁₈H₂₉N₅O

InChI Key

JBIGWLFHMIEHKP-ZDUSSCGKSA-N

InChI

InChI=1S/C18H29N5O/c1-13-11-23(10-7-19-13)18(4)5-8-22(9-6-18)17(24)16-14(2)20-12-21-15(16)3/h12-13,19H,5-11H2,1-4H3/t13-/m0/s1

IUPAC Name

4,6-dimethyl-5-{4-methyl-4-[(3S)-3-methylpiperazin-1-yl]piperidine-1-carbonyl}pyrimidine

SMILES

C[C@H]1CN(CCN1)C1(C)CCN(CC1)C(=O)C1=C(C)N=CN=C1C

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00kr-3923000000-c3af56c053c84170e8a9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0009000000-6969ec2e68320ad8899e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0009000000-48d4ce191aa32559a2d8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0559000000-4b5192d9aa1f8ed5290a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0329000000-49ab776da2a6160146ae
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-3942000000-245850722c8e00f378eb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-015c-3923000000-f4064125a457f3adc67c

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	176.54427	predicted	DeepCCS 1.0 (2019)
[M+H]+	178.90227	predicted	DeepCCS 1.0 (2019)
[M+Na]+	185.8989	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties