CID 418041

Prolylalanine

Structural Information

Molecular Formula

C₈H₁₄N₂O₃

SMILES

CC(C(=O)O)NC(=O)C1CCCN1

InChI

InChI=1S/C8H14N2O3/c1-5(8(12)13)10-7(11)6-3-2-4-9-6/h5-6,9H,2-4H2,1H3,(H,10,11)(H,12,13)

InChIKey

FELJDCNGZFDUNR-UHFFFAOYSA-N

Compound name

2-(pyrrolidine-2-carbonylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 90
Patents: 186.10045 Da
Monoisotopic Mass: -3.7
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]+	187.10773	142.6
[M+Na]+	209.08967	147.7
[M+NH4]+	204.13427	147.7
[M+K]+	225.06361	147.7
[M-H]-	185.09317	140.2
[M+Na-2H]-	207.07512	143.1
[M]+	186.09990	141.8
[M]-	186.10100	141.8

Literature stripe

literature stripe

Patent stripe

patents stripe