CID 435728

Isoleucylphenylalanine

Structural Information

Molecular Formula

C₁₅H₂₂N₂O₃

SMILES

CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N

InChI

InChI=1S/C15H22N2O3/c1-3-10(2)13(16)14(18)17-12(15(19)20)9-11-7-5-4-6-8-11/h4-8,10,12-13H,3,9,16H2,1-2H3,(H,17,18)(H,19,20)

InChIKey

WMDZARSFSMZOQO-UHFFFAOYSA-N

Compound name

2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 52
Patents: 278.16306 Da
Monoisotopic Mass: -1.8
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]+	279.17034	169.1
[M+Na]+	301.15228	170.9
[M-H]-	277.15578	169.9
[M+NH4]+	296.19688	182.8
[M+K]+	317.12622	169.5
[M+H-H2O]+	261.16032	161.8
[M+HCOO]-	323.16126	187.6
[M+CH3COO]-	337.17691	204.6
[M+Na-2H]-	299.13773	166.9
[M]+	278.16251	166.4
[M]-	278.16361	166.4

Literature stripe

literature stripe

Patent stripe

patents stripe