CID 9837960

186268-77-9

Structural Information

Molecular Formula

C₁₃H₂₁NO₄

SMILES

CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OC

InChI

InChI=1S/C13H21NO4/c1-5-13(2,3)10(15)11(16)14-8-6-7-9(14)12(17)18-4/h9H,5-8H2,1-4H3/t9-/m0/s1

InChIKey

VLNHKSCDLQIJMI-VIFPVBQESA-N

Compound name

methyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 252
Patents: 255.14706 Da
Monoisotopic Mass: 1.8
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]+	256.154336	159.5
[M+Na]+	278.136278	164.4
[M-H]-	254.139784	161.1
[M+NH4]+	273.180883	176.8
[M+K]+	294.110218	164.4
[M+H-H2O]+	238.144320	153.8
[M+HCOO]-	300.145261	176.2
[M+CH3COO]-	314.160911	195.0
[M+Na-2H]-	276.121726	158.4
[M]+	255.14651142	160.8
[M]-	255.14760858	160.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe