CID 68360929

Chebi:78314

Structural Information

Molecular Formula

C₁₄H₁₉NO₃

SMILES

CC(=CCOC1=CC=C(C=C1)C[C@@H](C(=O)O)N)C

InChI

InChI=1S/C14H19NO3/c1-10(2)7-8-18-12-5-3-11(4-6-12)9-13(15)14(16)17/h3-7,13H,8-9,15H2,1-2H3,(H,16,17)/t13-/m0/s1

InChIKey

DVPQPQUTSYCKEZ-ZDUSSCGKSA-N

Compound name

(2S)-2-amino-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 249.13649 Da
Monoisotopic Mass: 0.4
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]+	250.14377	159.9
[M+Na]+	272.12571	164.5
[M-H]-	248.12921	161.1
[M+NH4]+	267.17031	175.6
[M+K]+	288.09965	162.0
[M+H-H2O]+	232.13375	153.2
[M+HCOO]-	294.13469	179.7
[M+CH3COO]-	308.15034	195.7
[M+Na-2H]-	270.11116	159.6
[M]+	249.13594	159.2
[M]-	249.13704	159.2

Literature stripe

literature stripe

Patent stripe

patents stripe