CID 14767562

Tyrosylvaline

Structural Information

Molecular Formula

C₁₄H₂₀N₂O₄

SMILES

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

InChI

InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)

InChIKey

OYOQKMOWUDVWCR-UHFFFAOYSA-N

Compound name

2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 6
Patents: 280.1423 Da
Monoisotopic Mass: -2.0
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]+	281.14958	167.0
[M+Na]+	303.13152	169.5
[M-H]-	279.13502	166.8
[M+NH4]+	298.17612	180.0
[M+K]+	319.10546	168.3
[M+H-H2O]+	263.13956	160.0
[M+HCOO]-	325.14050	184.5
[M+CH3COO]-	339.15615	202.9
[M+Na-2H]-	301.11697	164.1
[M]+	280.14175	163.8
[M]-	280.14285	163.8

Literature stripe

literature stripe

Patent stripe

patents stripe