CID 10108670

Lauroyl proline

Structural Information

Molecular Formula

C₁₇H₃₁NO₃

SMILES

CCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)O

InChI

InChI=1S/C17H31NO3/c1-2-3-4-5-6-7-8-9-10-13-16(19)18-14-11-12-15(18)17(20)21/h15H,2-14H2,1H3,(H,20,21)/t15-/m0/s1

InChIKey

AJWFQCNUNFFTHX-HNNXBMFYSA-N

Compound name

(2S)-1-dodecanoylpyrrolidine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 520
Patents: 297.2304 Da
Monoisotopic Mass: 5.2
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]+	298.23768	178.6
[M+Na]+	320.21962	180.9
[M-H]-	296.22312	177.5
[M+NH4]+	315.26422	193.4
[M+K]+	336.19356	177.9
[M+H-H2O]+	280.22766	171.2
[M+HCOO]-	342.22860	194.5
[M+CH3COO]-	356.24425	202.6
[M+Na-2H]-	318.20507	174.7
[M]+	297.22985	179.8
[M]-	297.23095	179.8

Literature stripe

literature stripe

Patent stripe

patents stripe