CID 22395834

Chembl347126

Structural Information

Molecular Formula

C₁₄H₁₈N₂O₄

SMILES

C1CC(NC1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O

InChI

InChI=1S/C14H18N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h3-6,11-12,15,17H,1-2,7-8H2,(H,16,18)(H,19,20)

InChIKey

OIDKVWTWGDWMHY-UHFFFAOYSA-N

Compound name

3-(4-hydroxyphenyl)-2-(pyrrolidine-2-carbonylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 278.12665 Da
Monoisotopic Mass: -2.4
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]+	279.13393	163.8
[M+Na]+	301.11587	166.2
[M-H]-	277.11937	164.4
[M+NH4]+	296.16047	176.9
[M+K]+	317.08981	163.1
[M+H-H2O]+	261.12391	156.4
[M+HCOO]-	323.12485	179.5
[M+CH3COO]-	337.14050	192.9
[M+Na-2H]-	299.10132	162.5
[M]+	278.12610	157.8
[M]-	278.12720	157.8

Literature stripe

literature stripe

Patent stripe

patents stripe