CID 14894290

94856-86-7

Structural Information

Molecular Formula

C₂₅H₄₉NO₄

SMILES

CCCCCCCCCCOC(=O)CC[C@@H](C(=O)OCCCCCCCCCC)N

InChI

InChI=1S/C25H49NO4/c1-3-5-7-9-11-13-15-17-21-29-24(27)20-19-23(26)25(28)30-22-18-16-14-12-10-8-6-4-2/h23H,3-22,26H2,1-2H3/t23-/m0/s1

InChIKey

IEVBCMFUKWLMIJ-QHCPKHFHSA-N

Compound name

didecyl (2S)-2-aminopentanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 427.36615 Da
Monoisotopic Mass: 8.4
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]+	428.37343	219.4
[M+Na]+	450.35537	229.4
[M-H]-	426.35887	212.2
[M+NH4]+	445.39997	222.5
[M+K]+	466.32931	214.5
[M+H-H2O]+	410.36341	210.7
[M+HCOO]-	472.36435	225.6
[M+CH3COO]-	486.38000	235.1
[M+Na-2H]-	448.34082	212.1
[M]+	427.36560	218.7
[M]-	427.36670	218.7

Literature stripe

literature stripe

Patent stripe

patents stripe