CID 212457

1-piperazinecarboxylic acid, 4-(2-(isobutylisopropylamino)ethyl)-, cyclohexyl ester, hydrochloride

Structural Information

Molecular Formula

C₂₀H₃₉N₃O₂

SMILES

CC(C)CN(CCN1CCN(CC1)C(=O)OC2CCCCC2)C(C)C

InChI

InChI=1S/C20H39N3O2/c1-17(2)16-23(18(3)4)15-12-21-10-13-22(14-11-21)20(24)25-19-8-6-5-7-9-19/h17-19H,5-16H2,1-4H3

InChIKey

SPZNQKYLMMJPSD-UHFFFAOYSA-N

Compound name

cyclohexyl 4-[2-[2-methylpropyl(propan-2-yl)amino]ethyl]piperazine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 353.30423 Da
Monoisotopic Mass: 3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	354.311506	193.0
[M+Na]+	376.293448	190.5
[M-H]-	352.296954	194.9
[M+NH4]+	371.338053	202.5
[M+K]+	392.267388	189.6
[M+H-H2O]+	336.301490	182.5
[M+HCOO]-	398.302431	203.1
[M+CH3COO]-	412.318081	221.4
[M+Na-2H]-	374.278896	187.5
[M]+	353.30368142	187.7
[M]-	353.30477858	187.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.