CID 2812812

Maybridge3_002375

Structural Information

Molecular Formula

C₁₇H₁₇NO₅S

SMILES

COC(=O)C1=CSC=C1NC(=O)CC(CC(=O)O)C2=CC=CC=C2

InChI

InChI=1S/C17H17NO5S/c1-23-17(22)13-9-24-10-14(13)18-15(19)7-12(8-16(20)21)11-5-3-2-4-6-11/h2-6,9-10,12H,7-8H2,1H3,(H,18,19)(H,20,21)

InChIKey

UJOHJOGUOWCXRB-UHFFFAOYSA-N

Compound name

5-[(4-methoxycarbonylthiophen-3-yl)amino]-5-oxo-3-phenylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 0
Patents: 347.08273 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]+	348.090006	182.0
[M+Na]+	370.071948	185.9
[M-H]-	346.075454	187.1
[M+NH4]+	365.116553	195.6
[M+K]+	386.045888	183.1
[M+H-H2O]+	330.079990	174.6
[M+HCOO]-	392.080931	197.9
[M+CH3COO]-	406.096581	208.2
[M+Na-2H]-	368.057396	178.7
[M]+	347.08218142	185.4
[M]-	347.08327858	185.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.