CID 53650046

2-{[(tert-butoxy)carbonyl]amino}-6-methylheptanoic acid

Structural Information

Molecular Formula

C₁₃H₂₅NO₄

SMILES

CC(C)CCCC(C(=O)O)NC(=O)OC(C)(C)C

InChI

InChI=1S/C13H25NO4/c1-9(2)7-6-8-10(11(15)16)14-12(17)18-13(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,17)(H,15,16)

InChIKey

AMAFOMIBEAFCPF-UHFFFAOYSA-N

Compound name

6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 259.17834 Da
Monoisotopic Mass: 3.1
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]+	260.185616	164.4
[M+Na]+	282.167558	167.7
[M-H]-	258.171064	162.7
[M+NH4]+	277.212163	180.3
[M+K]+	298.141498	168.0
[M+H-H2O]+	242.175600	159.2
[M+HCOO]-	304.176541	181.4
[M+CH3COO]-	318.192191	198.6
[M+Na-2H]-	280.153006	163.6
[M]+	259.17779142	166.7
[M]-	259.17888858	166.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe