CID 57508456

Diethyl palmitoyl aspartate

Structural Information

Molecular Formula

C₂₄H₄₅NO₅

SMILES

CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)OCC)C(=O)OCC

InChI

InChI=1S/C24H45NO5/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)25-21(24(28)30-6-3)20-23(27)29-5-2/h21H,4-20H2,1-3H3,(H,25,26)/t21-/m0/s1

InChIKey

HQXMTDSLKXAPTA-NRFANRHFSA-N

Compound name

diethyl (2S)-2-(hexadecanoylamino)butanedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 97
Patents: 427.32977 Da
Monoisotopic Mass: 7.4
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]+	428.337046	220.8
[M+Na]+	450.318988	230.5
[M-H]-	426.322494	216.2
[M+NH4]+	445.363593	226.4
[M+K]+	466.292928	226.2
[M+H-H2O]+	410.327030	207.7
[M+HCOO]-	472.327971	225.4
[M+CH3COO]-	486.343621	234.1
[M+Na-2H]-	448.304436	209.4
[M]+	427.32922142	219.8
[M]-	427.33031858	219.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe