CID 13470500

5-oxo-1-(phenylacetyl)-l-proline

Structural Information

Molecular Formula

C₁₃H₁₃NO₄

SMILES

C1CC(=O)N([C@@H]1C(=O)O)C(=O)CC2=CC=CC=C2

InChI

InChI=1S/C13H13NO4/c15-11-7-6-10(13(17)18)14(11)12(16)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,17,18)/t10-/m0/s1

InChIKey

ORJNCNQYVLJMOS-JTQLQIEISA-N

Compound name

(2S)-5-oxo-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 247.08446 Da
Monoisotopic Mass: 0.8
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]+	248.091736	153.8
[M+Na]+	270.073678	160.1
[M-H]-	246.077184	157.8
[M+NH4]+	265.118283	170.4
[M+K]+	286.047618	157.6
[M+H-H2O]+	230.081720	146.8
[M+HCOO]-	292.082661	173.0
[M+CH3COO]-	306.098311	188.9
[M+Na-2H]-	268.059126	153.8
[M]+	247.08391142	152.2
[M]-	247.08500858	152.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe