CID 115380

Piperidino hexose reductone

Structural Information

Molecular Formula

C₁₁H₁₈N₂O₃

SMILES

CC1(CC(=C(C1=O)O)NN2CCCCC2)O

InChI

InChI=1S/C11H18N2O3/c1-11(16)7-8(9(14)10(11)15)12-13-5-3-2-4-6-13/h12,14,16H,2-7H2,1H3

InChIKey

ZKEGGSPWBGCPNF-UHFFFAOYSA-N

Compound name

2,5-dihydroxy-5-methyl-3-(piperidin-1-ylamino)cyclopent-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2456
Patents: 226.13174 Da
Monoisotopic Mass: 0.8
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]+	227.139016	150.0
[M+Na]+	249.120958	155.8
[M-H]-	225.124464	152.6
[M+NH4]+	244.165563	168.9
[M+K]+	265.094898	153.0
[M+H-H2O]+	209.129000	144.1
[M+HCOO]-	271.129941	167.9
[M+CH3COO]-	285.145591	185.4
[M+Na-2H]-	247.106406	152.1
[M]+	226.13119142	144.3
[M]-	226.13228858	144.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe