CID 7269469

L-aspartic acid, bis(1,1-dimethylethyl) ester, hydrochloride

Structural Information

Molecular Formula

C₁₂H₂₃NO₄

SMILES

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

InChI

InChI=1S/C12H23NO4/c1-11(2,3)16-9(14)7-8(13)10(15)17-12(4,5)6/h8H,7,13H2,1-6H3/t8-/m0/s1

InChIKey

FNCGNFXGKHSMKJ-QMMMGPOBSA-N

Compound name

ditert-butyl (2S)-2-aminobutanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 786
Patents: 245.1627 Da
Monoisotopic Mass: 1.0
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]+	246.16998	157.9
[M+Na]+	268.15192	162.8
[M-H]-	244.15542	157.6
[M+NH4]+	263.19652	175.1
[M+K]+	284.12586	163.9
[M+H-H2O]+	228.15996	153.4
[M+HCOO]-	290.16090	175.6
[M+CH3COO]-	304.17655	196.3
[M+Na-2H]-	266.13737	159.5
[M]+	245.16215	160.9
[M]-	245.16325	160.9

Literature stripe

literature stripe

Patent stripe

patents stripe