CID 70043071

87053-89-2

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

COC(=O)[C@H](CCCC1=CC=CC=C1)N

InChI

InChI=1S/C12H17NO2/c1-15-12(14)11(13)9-5-8-10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9,13H2,1H3/t11-/m0/s1

InChIKey

XUHINRSSRAMEHK-NSHDSACASA-N

Compound name

methyl (2S)-2-amino-5-phenylpentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 207.12593 Da
Monoisotopic Mass: 2.2
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]+	208.13321	148.8
[M+Na]+	230.11515	153.9
[M-H]-	206.11865	151.4
[M+NH4]+	225.15975	167.0
[M+K]+	246.08909	152.2
[M+H-H2O]+	190.12319	142.2
[M+HCOO]-	252.12413	171.5
[M+CH3COO]-	266.13978	188.8
[M+Na-2H]-	228.10060	152.1
[M]+	207.12538	148.9
[M]-	207.12648	148.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe