CID 13037152

69489-07-2

Structural Information

Molecular Formula

C₉H₁₇NO₅

SMILES

CC(C)(C)OC(=O)NCC(CC(=O)O)O

InChI

InChI=1S/C9H17NO5/c1-9(2,3)15-8(14)10-5-6(11)4-7(12)13/h6,11H,4-5H2,1-3H3,(H,10,14)(H,12,13)

InChIKey

PEZOIOCDCZQUCM-UHFFFAOYSA-N

Compound name

3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 65
Patents: 219.11067 Da
Monoisotopic Mass: -0.2
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]+	220.117946	149.4
[M+Na]+	242.099888	153.9
[M-H]-	218.103394	146.7
[M+NH4]+	237.144493	166.1
[M+K]+	258.073828	154.4
[M+H-H2O]+	202.107930	144.6
[M+HCOO]-	264.108871	167.3
[M+CH3COO]-	278.124521	185.3
[M+Na-2H]-	240.085336	151.3
[M]+	219.11012142	150.3
[M]-	219.11121858	150.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe