CID 2761526

(3s)-3-{[(tert-butoxy)carbonyl]amino}-5-methylhexanoic acid

Structural Information

Molecular Formula

C₁₂H₂₃NO₄

SMILES

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

InChI

InChI=1S/C12H23NO4/c1-8(2)6-9(7-10(14)15)13-11(16)17-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,16)(H,14,15)/t9-/m0/s1

InChIKey

XRVAMBSTOWHUMM-VIFPVBQESA-N

Compound name

(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 66
Patents: 245.1627 Da
Monoisotopic Mass: 2.2
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]+	246.169976	159.8
[M+Na]+	268.151918	163.5
[M-H]-	244.155424	158.2
[M+NH4]+	263.196523	176.2
[M+K]+	284.125858	164.0
[M+H-H2O]+	228.159960	154.7
[M+HCOO]-	290.160901	177.1
[M+CH3COO]-	304.176551	195.6
[M+Na-2H]-	266.137366	159.4
[M]+	245.16215142	161.7
[M]-	245.16324858	161.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe