CID 102267737

Ns00063100

Structural Information

Molecular Formula

C₁₄H₁₈BrNO₃

SMILES

CC(C)C(C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)Br

InChI

InChI=1S/C14H18BrNO3/c1-9(2)12(15)13(17)16-11(14(18)19)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H,16,17)(H,18,19)/t11-,12?/m0/s1

InChIKey

RGIHFSFFOHEHAX-PXYINDEMSA-N

Compound name

(2S)-2-[(2-bromo-3-methylbutanoyl)amino]-3-phenylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 327.047 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]+	328.054276	170.6
[M+Na]+	350.036218	176.6
[M-H]-	326.039724	174.4
[M+NH4]+	345.080823	186.5
[M+K]+	366.010158	166.0
[M+H-H2O]+	310.044260	168.9
[M+HCOO]-	372.045201	186.5
[M+CH3COO]-	386.060851	205.8
[M+Na-2H]-	348.021666	170.6
[M]+	327.04645142	187.6
[M]-	327.04754858	187.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.