CID 102945

Z-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: 593
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]+	266.13868	162.3
[M+Na]+	288.12062	170.1
[M+NH4]+	283.16522	167.4
[M+K]+	304.09456	166.8
[M-H]-	264.12412	161.7
[M+Na-2H]-	286.10607	165.2
[M]+	265.13085	162.7
[M]-	265.13195	162.7

Literature stripe

literature stripe

Patent stripe

patents stripe