CID 30627

Capobenic acid

Structural Information

Molecular Formula

C₁₆H₂₃NO₆

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)NCCCCCC(=O)O

InChI

InChI=1S/C16H23NO6/c1-21-12-9-11(10-13(22-2)15(12)23-3)16(20)17-8-6-4-5-7-14(18)19/h9-10H,4-8H2,1-3H3,(H,17,20)(H,18,19)

InChIKey

MPTXLVRHYGBOQY-UHFFFAOYSA-N

Compound name

6-[(3,4,5-trimethoxybenzoyl)amino]hexanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 17
References: 1042
Patents: 325.15253 Da
Monoisotopic Mass: 1.7
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]+	326.15981	175.9
[M+Na]+	348.14175	184.1
[M+NH4]+	343.18635	179.6
[M+K]+	364.11569	180.4
[M-H]-	324.14525	174.7
[M+Na-2H]-	346.12720	177.5
[M]+	325.15198	176.2
[M]-	325.15308	176.2

Literature stripe

literature stripe

Patent stripe

patents stripe