CID 16218971

635-91-6

Structural Information

Molecular Formula

C₁₄H₁₄N₂O₃

SMILES

C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CC(=O)O)N

InChI

InChI=1S/C14H14N2O3/c15-12(8-13(17)18)14(19)16-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12H,8,15H2,(H,16,19)(H,17,18)/t12-/m0/s1

InChIKey

YRMVHTZHFWHHIU-LBPRGKRZSA-N

Compound name

(3S)-3-amino-4-(naphthalen-2-ylamino)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 4
Patents: 258.10043 Da
Monoisotopic Mass: -1.3
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]+	259.10771	157.7
[M+Na]+	281.08965	167.1
[M+NH4]+	276.13425	164.1
[M+K]+	297.06359	162.7
[M-H]-	257.09315	159.2
[M+Na-2H]-	279.07510	162.0
[M]+	258.09988	159.0
[M]-	258.10098	159.0

Literature stripe

literature stripe

Patent stripe

patents stripe