CID 139594552

Akm-15

Structural Information

Molecular Formula

C₁₆H₁₆O₅

SMILES

C1=CC=C2C(=C1)C(=C(C(=O)C2=O)CCCCCC(=O)O)O

InChI

InChI=1S/C16H16O5/c17-13(18)9-3-1-2-8-12-14(19)10-6-4-5-7-11(10)15(20)16(12)21/h4-7,19H,1-3,8-9H2,(H,17,18)

InChIKey

FDSAPUNBKBESAH-UHFFFAOYSA-N

Compound name

6-(1-hydroxy-3,4-dioxonaphthalen-2-yl)hexanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 288.09976 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]+	289.107036	162.6
[M+Na]+	311.088978	170.3
[M-H]-	287.092484	164.5
[M+NH4]+	306.133583	178.2
[M+K]+	327.062918	166.2
[M+H-H2O]+	271.097020	156.4
[M+HCOO]-	333.097961	180.7
[M+CH3COO]-	347.113611	199.0
[M+Na-2H]-	309.074426	164.8
[M]+	288.09921142	164.7
[M]-	288.10030858	164.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.