CID 131753193

Dihydroferuloylglycine

Structural Information

Molecular Formula

C₁₂H₁₅NO₅

SMILES

COC1=C(C=CC(=C1)CCC(=O)OC(=O)CN)O

InChI

InChI=1S/C12H15NO5/c1-17-10-6-8(2-4-9(10)14)3-5-11(15)18-12(16)7-13/h2,4,6,14H,3,5,7,13H2,1H3

InChIKey

YCUOBBBUKFJPOD-UHFFFAOYSA-N

Compound name

(2-aminoacetyl) 3-(4-hydroxy-3-methoxyphenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 253.09502 Da
Monoisotopic Mass: -0.2
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]+	254.10230	155.3
[M+Na]+	276.08424	161.8
[M-H]-	252.08774	157.2
[M+NH4]+	271.12884	171.2
[M+K]+	292.05818	160.5
[M+H-H2O]+	236.09228	148.7
[M+HCOO]-	298.09322	177.2
[M+CH3COO]-	312.10887	193.7
[M+Na-2H]-	274.06969	156.9
[M]+	253.09447	157.8
[M]-	253.09557	157.8

Literature stripe

literature stripe

Patent stripe

patents stripe