CID 4057027

870245-94-6

Structural Information

Molecular Formula

C₁₂H₁₇NO₅

SMILES

CC(C)(C)OC(=O)NC(CC1=CC=CO1)C(=O)O

InChI

InChI=1S/C12H17NO5/c1-12(2,3)18-11(16)13-9(10(14)15)7-8-5-4-6-17-8/h4-6,9H,7H2,1-3H3,(H,13,16)(H,14,15)

InChIKey

YWLUWSMJXXBOLV-UHFFFAOYSA-N

Compound name

3-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 255.11067 Da
Monoisotopic Mass: 1.6
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]+	256.117946	158.5
[M+Na]+	278.099888	163.2
[M-H]-	254.103394	161.3
[M+NH4]+	273.144493	174.6
[M+K]+	294.073828	164.2
[M+H-H2O]+	238.107930	152.9
[M+HCOO]-	300.108871	178.3
[M+CH3COO]-	314.124521	192.3
[M+Na-2H]-	276.085336	161.2
[M]+	255.11012142	161.3
[M]-	255.11121858	161.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe