CID 95476220

(2r)-2-amino-6-(tert-butoxy)-6-oxohexanoic acid

Structural Information

Molecular Formula

C₁₀H₁₉NO₄

SMILES

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

InChI

InChI=1S/C10H19NO4/c1-10(2,3)15-8(12)6-4-5-7(11)9(13)14/h7H,4-6,11H2,1-3H3,(H,13,14)/t7-/m1/s1

InChIKey

WWSDFHPRIJAESZ-SSDOTTSWSA-N

Compound name

(2R)-2-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 217.13141 Da
Monoisotopic Mass: -1.8
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]+	218.138686	151.3
[M+Na]+	240.120628	155.9
[M-H]-	216.124134	149.4
[M+NH4]+	235.165233	168.5
[M+K]+	256.094568	156.0
[M+H-H2O]+	200.128670	146.3
[M+HCOO]-	262.129611	169.5
[M+CH3COO]-	276.145261	188.7
[M+Na-2H]-	238.106076	152.0
[M]+	217.13086142	152.1
[M]-	217.13195858	152.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe