CID 71454723

73535-46-3

Structural Information

Molecular Formula

C₁₈H₁₉NO₄

SMILES

CC(=O)N[C@@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C18H19NO4/c1-13(20)19-17(18(21)22)11-14-7-9-16(10-8-14)23-12-15-5-3-2-4-6-15/h2-10,17H,11-12H2,1H3,(H,19,20)(H,21,22)/t17-/m0/s1

InChIKey

VCXXRMRBSJAWIA-KRWDZBQOSA-N

Compound name

(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 313.1314 Da
Monoisotopic Mass: 2.1
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]+	314.138676	173.5
[M+Na]+	336.120618	177.2
[M-H]-	312.124124	178.2
[M+NH4]+	331.165223	186.1
[M+K]+	352.094558	174.4
[M+H-H2O]+	296.128660	165.0
[M+HCOO]-	358.129601	194.2
[M+CH3COO]-	372.145251	206.2
[M+Na-2H]-	334.106066	175.0
[M]+	313.13085142	174.0
[M]-	313.13194858	174.0

Literature stripe

literature stripe

Patent stripe

patents stripe