CID 11806500

1069-39-2

Structural Information

Molecular Formula

C₁₀H₁₇NO₅

SMILES

CCOC(=O)C[C@@H](C(=O)OCC)NC(=O)C

InChI

InChI=1S/C10H17NO5/c1-4-15-9(13)6-8(11-7(3)12)10(14)16-5-2/h8H,4-6H2,1-3H3,(H,11,12)/t8-/m0/s1

InChIKey

XQGDGRNHLJLQOV-QMMMGPOBSA-N

Compound name

diethyl (2S)-2-acetamidobutanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 32
Patents: 231.11067 Da
Monoisotopic Mass: 0.1
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]+	232.11795	152.4
[M+Na]+	254.09989	157.1
[M-H]-	230.10339	152.3
[M+NH4]+	249.14449	169.8
[M+K]+	270.07383	158.4
[M+H-H2O]+	214.10793	146.5
[M+HCOO]-	276.10887	173.8
[M+CH3COO]-	290.12452	193.0
[M+Na-2H]-	252.08534	152.8
[M]+	231.11012	156.8
[M]-	231.11122	156.8

Literature stripe

literature stripe

Patent stripe

patents stripe