CID 102586937

854102-51-5

Structural Information

Molecular Formula

C₁₂H₂₁NO₆

SMILES

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

InChI

InChI=1S/C12H21NO6/c1-12(2,3)19-11(17)13-8(7-9(14)15)5-6-10(16)18-4/h8H,5-7H2,1-4H3,(H,13,17)(H,14,15)/t8-/m1/s1

InChIKey

BQRPQYGOOWCDMZ-MRVPVSSYSA-N

Compound name

(3R)-6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 275.1369 Da
Monoisotopic Mass: 0.7
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]+	276.144176	163.0
[M+Na]+	298.126118	166.8
[M-H]-	274.129624	161.4
[M+NH4]+	293.170723	178.0
[M+K]+	314.100058	167.9
[M+H-H2O]+	258.134160	157.6
[M+HCOO]-	320.135101	181.0
[M+CH3COO]-	334.150751	198.3
[M+Na-2H]-	296.111566	163.1
[M]+	275.13635142	167.1
[M]-	275.13744858	167.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.