CID 22556529

2-(boc-amino)oct-7-enoic acid

Structural Information

Molecular Formula

C₁₃H₂₃NO₄

SMILES

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

InChI

InChI=1S/C13H23NO4/c1-5-6-7-8-9-10(11(15)16)14-12(17)18-13(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,14,17)(H,15,16)

InChIKey

LFGCDZGIEOJPMD-UHFFFAOYSA-N

Compound name

2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 257.16272 Da
Monoisotopic Mass: 2.9
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]+	258.169996	163.2
[M+Na]+	280.151938	166.9
[M-H]-	256.155444	161.4
[M+NH4]+	275.196543	179.1
[M+K]+	296.125878	166.1
[M+H-H2O]+	240.159980	157.9
[M+HCOO]-	302.160921	181.3
[M+CH3COO]-	316.176571	196.7
[M+Na-2H]-	278.137386	163.6
[M]+	257.16217142	165.4
[M]-	257.16326858	165.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe