CID 9815811

N-(3,3-dimethylbutyl)-l-aspartic acid

Structural Information

Molecular Formula

C₁₀H₁₉NO₄

SMILES

CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)O

InChI

InChI=1S/C10H19NO4/c1-10(2,3)4-5-11-7(9(14)15)6-8(12)13/h7,11H,4-6H2,1-3H3,(H,12,13)(H,14,15)/t7-/m0/s1

InChIKey

SOEVTYGIGRHGQE-ZETCQYMHSA-N

Compound name

(2S)-2-(3,3-dimethylbutylamino)butanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 217.13141 Da
Monoisotopic Mass: -1.3
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]+	218.138686	151.2
[M+Na]+	240.120628	155.3
[M-H]-	216.124134	148.3
[M+NH4]+	235.165233	167.9
[M+K]+	256.094568	154.8
[M+H-H2O]+	200.128670	146.4
[M+HCOO]-	262.129611	168.5
[M+CH3COO]-	276.145261	187.5
[M+Na-2H]-	238.106076	152.5
[M]+	217.13086142	151.2
[M]-	217.13195858	151.2

Literature stripe

literature stripe

Patent stripe

patents stripe