CID 1549475

2751602-86-3

Structural Information

Molecular Formula

C₁₃H₁₈N₂O₃

SMILES

C1=CC=C(C=C1)C(=O)NCCCC[C@H](C(=O)O)N

InChI

InChI=1S/C13H18N2O3/c14-11(13(17)18)8-4-5-9-15-12(16)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9,14H2,(H,15,16)(H,17,18)/t11-/m1/s1

InChIKey

KODLJWKGAKBGOB-LLVKDONJSA-N

Compound name

(2R)-2-amino-6-benzamidohexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 250.13174 Da
Monoisotopic Mass: -1.3
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]+	251.139016	159.2
[M+Na]+	273.120958	162.3
[M-H]-	249.124464	160.1
[M+NH4]+	268.165563	174.1
[M+K]+	289.094898	160.1
[M+H-H2O]+	233.129000	151.9
[M+HCOO]-	295.129941	180.4
[M+CH3COO]-	309.145591	196.7
[M+Na-2H]-	271.106406	160.5
[M]+	250.13119142	156.9
[M]-	250.13228858	156.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe