CID 57357510

Aldosine

Structural Information

Molecular Formula

C₁₂H₁₈N₂O₄

SMILES

C1CC(NC(C1)C(=O)O)C2=CNC(CC2)C(=O)O

InChI

InChI=1S/C12H18N2O4/c15-11(16)9-5-4-7(6-13-9)8-2-1-3-10(14-8)12(17)18/h6,8-10,13-14H,1-5H2,(H,15,16)(H,17,18)

InChIKey

FZNMMFIPIGBAJL-UHFFFAOYSA-N

Compound name

5-(6-carboxypiperidin-2-yl)-1,2,3,4-tetrahydropyridine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 2
Patents: 254.12666 Da
Monoisotopic Mass: -2.1
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]+	255.13394	159.4
[M+Na]+	277.11588	161.6
[M-H]-	253.11938	156.6
[M+NH4]+	272.16048	169.9
[M+K]+	293.08982	157.6
[M+H-H2O]+	237.12392	151.8
[M+HCOO]-	299.12486	167.6
[M+CH3COO]-	313.14051	184.8
[M+Na-2H]-	275.10133	158.0
[M]+	254.12611	148.2
[M]-	254.12721	148.2

Literature stripe

literature stripe

Patent stripe

patents stripe