CID 18218237

Prolylthreonine

Structural Information

Molecular Formula

C₉H₁₆N₂O₄

SMILES

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

InChI

InChI=1S/C9H16N2O4/c1-5(12)7(9(14)15)11-8(13)6-3-2-4-10-6/h5-7,10,12H,2-4H2,1H3,(H,11,13)(H,14,15)

InChIKey

GVUVRRPYYDHHGK-UHFFFAOYSA-N

Compound name

3-hydroxy-2-(pyrrolidine-2-carbonylamino)butanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3928
Patents: 216.11101 Da
Monoisotopic Mass: -4.3
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]+	217.11829	150.3
[M+Na]+	239.10023	152.6
[M-H]-	215.10373	147.6
[M+NH4]+	234.14483	165.9
[M+K]+	255.07417	151.6
[M+H-H2O]+	199.10827	143.9
[M+HCOO]-	261.10921	165.0
[M+CH3COO]-	275.12486	181.8
[M+Na-2H]-	237.08568	148.3
[M]+	216.11046	143.7
[M]-	216.11156	143.7

Literature stripe

literature stripe

Patent stripe

patents stripe