CID 2812817

Oprea1_448786

Structural Information

Molecular Formula

C₁₇H₁₈N₂O₅S

SMILES

C1=CC=C(C=C1)C(CC(=O)NC2=CC=C(C=C2)S(=O)(=O)N)CC(=O)O

InChI

InChI=1S/C17H18N2O5S/c18-25(23,24)15-8-6-14(7-9-15)19-16(20)10-13(11-17(21)22)12-4-2-1-3-5-12/h1-9,13H,10-11H2,(H,19,20)(H,21,22)(H2,18,23,24)

InChIKey

LBDKPGOMIVLKLD-UHFFFAOYSA-N

Compound name

5-oxo-3-phenyl-5-(4-sulfamoylanilino)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 362.09363 Da
Monoisotopic Mass: 0.8
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]+	363.100906	181.5
[M+Na]+	385.082848	185.1
[M-H]-	361.086354	185.6
[M+NH4]+	380.127453	191.8
[M+K]+	401.056788	181.2
[M+H-H2O]+	345.090890	173.3
[M+HCOO]-	407.091831	196.5
[M+CH3COO]-	421.107481	212.9
[M+Na-2H]-	383.068296	182.5
[M]+	362.09308142	181.7
[M]-	362.09417858	181.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.