CID 9797951

Ns00078412

Structural Information

Molecular Formula

C₁₇H₃₃NO₄

SMILES

CCCCCCCCCCCCNC(CCC(=O)O)C(=O)O

InChI

InChI=1S/C17H33NO4/c1-2-3-4-5-6-7-8-9-10-11-14-18-15(17(21)22)12-13-16(19)20/h15,18H,2-14H2,1H3,(H,19,20)(H,21,22)

InChIKey

ZLNXPOHTTBSBIH-UHFFFAOYSA-N

Compound name

2-(dodecylamino)pentanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 96
Patents: 315.24097 Da
Monoisotopic Mass: 2.6
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]+	316.248246	183.6
[M+Na]+	338.230188	184.1
[M-H]-	314.233694	178.9
[M+NH4]+	333.274793	196.0
[M+K]+	354.204128	181.5
[M+H-H2O]+	298.238230	176.5
[M+HCOO]-	360.239171	200.0
[M+CH3COO]-	374.254821	208.7
[M+Na-2H]-	336.215636	180.3
[M]+	315.24042142	186.7
[M]-	315.24151858	186.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe