CID 102945

N-benzyloxycarbonyl-l-isoleucine

Structural Information

Molecular Formula

C₁₄H₁₉NO₄

SMILES

CCC(C)C(C(=O)O)NC(=O)OCC1=CC=CC=C1

InChI

InChI=1S/C14H19NO4/c1-3-10(2)12(13(16)17)15-14(18)19-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H,15,18)(H,16,17)

InChIKey

JSHXJPFZKBRLFU-UHFFFAOYSA-N

Compound name

3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 649
Patents: 265.1314 Da
Monoisotopic Mass: 2.8
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]+	266.138676	162.9
[M+Na]+	288.120618	166.3
[M-H]-	264.124124	164.4
[M+NH4]+	283.165223	177.8
[M+K]+	304.094558	165.3
[M+H-H2O]+	248.128660	155.9
[M+HCOO]-	310.129601	182.6
[M+CH3COO]-	324.145251	197.4
[M+Na-2H]-	286.106066	163.3
[M]+	265.13085142	163.6
[M]-	265.13194858	163.6

Literature stripe

literature stripe

Patent stripe

patents stripe