CID 11370477

Disodium n-lauroyl aspartate

Structural Information

Molecular Formula

C₁₆H₂₉NO₅

SMILES

CCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O

InChI

InChI=1S/C16H29NO5/c1-2-3-4-5-6-7-8-9-10-11-14(18)17-13(16(21)22)12-15(19)20/h13H,2-12H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t13-/m0/s1

InChIKey

VCRXMSMANOGRCM-ZDUSSCGKSA-N

Compound name

(2S)-2-(dodecanoylamino)butanedioic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1388
Patents: 315.20456 Da
Monoisotopic Mass: 3.8
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]+	316.21184	180.5
[M+Na]+	338.19378	181.5
[M-H]-	314.19728	176.2
[M+NH4]+	333.23838	192.8
[M+K]+	354.16772	179.7
[M+H-H2O]+	298.20182	173.7
[M+HCOO]-	360.20276	196.8
[M+CH3COO]-	374.21841	207.3
[M+Na-2H]-	336.17923	176.6
[M]+	315.20401	183.3
[M]-	315.20511	183.3

Literature stripe

literature stripe

Patent stripe

patents stripe