CID 93032

1,5-dimethyl 2-aminopentanedioate hydrochloride

Structural Information

Molecular Formula

C₇H₁₃NO₄

SMILES

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

InChI

InChI=1S/C7H13NO4/c1-11-6(9)4-3-5(8)7(10)12-2/h5H,3-4,8H2,1-2H3/t5-/m0/s1

InChIKey

YEJSPQZHMWGIGP-YFKPBYRVSA-N

Compound name

dimethyl (2S)-2-aminopentanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 36
References: 3095
Patents: 175.08446 Da
Monoisotopic Mass: -0.6
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]+	176.09174	138.0
[M+Na]+	198.07368	143.8
[M-H]-	174.07718	137.7
[M+NH4]+	193.11828	157.5
[M+K]+	214.04762	145.1
[M+H-H2O]+	158.08172	132.6
[M+HCOO]-	220.08266	160.2
[M+CH3COO]-	234.09831	181.8
[M+Na-2H]-	196.05913	139.9
[M]+	175.08391	140.0
[M]-	175.08501	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe