CID 59569555

1161428-99-4

Structural Information

Molecular Formula

C₁₂H₂₁NO₅

SMILES

CC(C)(C)OC(=O)N1CCC(C1)(COC)C(=O)O

InChI

InChI=1S/C12H21NO5/c1-11(2,3)18-10(16)13-6-5-12(7-13,8-17-4)9(14)15/h5-8H2,1-4H3,(H,14,15)

InChIKey

KLDROUZGWFRUEZ-UHFFFAOYSA-N

Compound name

3-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 259.14197 Da
Monoisotopic Mass: 0.4
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]+	260.149246	158.7
[M+Na]+	282.131188	164.4
[M-H]-	258.134694	159.3
[M+NH4]+	277.175793	177.4
[M+K]+	298.105128	164.7
[M+H-H2O]+	242.139230	154.3
[M+HCOO]-	304.140171	175.3
[M+CH3COO]-	318.155821	190.4
[M+Na-2H]-	280.116636	160.5
[M]+	259.14142142	160.9
[M]-	259.14251858	160.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe