CID 77033

3483-82-7

Structural Information

Molecular Formula

C₁₈H₁₉NO₄

SMILES

CCOC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C2=CC=CC=C2

InChI

InChI=1S/C18H19NO4/c1-2-23-18(22)16(12-13-8-10-15(20)11-9-13)19-17(21)14-6-4-3-5-7-14/h3-11,16,20H,2,12H2,1H3,(H,19,21)/t16-/m0/s1

InChIKey

SRLROPAFMUDDRC-INIZCTEOSA-N

Compound name

ethyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 27
References: 1174
Patents: 313.1314 Da
Monoisotopic Mass: 2.4
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	173.7
[M+Na]+	336.120618	177.6
[M-H]-	312.124124	178.5
[M+NH4]+	331.165223	186.5
[M+K]+	352.094558	174.8
[M+H-H2O]+	296.128660	165.3
[M+HCOO]-	358.129601	194.5
[M+CH3COO]-	372.145251	205.6
[M+Na-2H]-	334.106066	175.3
[M]+	313.13085142	174.2
[M]-	313.13194858	174.2

Literature stripe

literature stripe

Patent stripe

patents stripe