CID 7016377

H-asp-otbu

Structural Information

Molecular Formula

C₈H₁₅NO₄

SMILES

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

InChI

InChI=1S/C8H15NO4/c1-8(2,3)13-7(12)5(9)4-6(10)11/h5H,4,9H2,1-3H3,(H,10,11)/t5-/m0/s1

InChIKey

PUWCNJZIFKBDJQ-YFKPBYRVSA-N

Compound name

(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 424
Patents: 189.10011 Da
Monoisotopic Mass: -2.6
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]+	190.10739	142.0
[M+Na]+	212.08933	147.9
[M+NH4]+	207.13393	146.5
[M+K]+	228.06327	147.1
[M-H]-	188.09283	138.1
[M+Na-2H]-	210.07478	141.9
[M]+	189.09956	141.1
[M]-	189.10066	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe