CID 4078684

Schembl238987

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₄

SMILES

CC(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N

InChI

InChI=1S/C12H16N2O4/c1-7(12(17)18)14-11(16)10(13)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)

InChIKey

NLKUJNGEGZDXGO-UHFFFAOYSA-N

Compound name

2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 97
Patents: 252.11101 Da
Monoisotopic Mass: -3.1
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]+	253.11829	157.7
[M+Na]+	275.10023	161.4
[M-H]-	251.10373	157.9
[M+NH4]+	270.14483	172.0
[M+K]+	291.07417	159.9
[M+H-H2O]+	235.10827	151.0
[M+HCOO]-	297.10921	176.9
[M+CH3COO]-	311.12486	195.9
[M+Na-2H]-	273.08568	157.1
[M]+	252.11046	154.4
[M]-	252.11156	154.4

Literature stripe

literature stripe

Patent stripe

patents stripe