CID 155898863

Mono-5-carboxy-2-ethylpentyl adipate

Structural Information

Molecular Formula

C₁₄H₂₄O₆

SMILES

CCC(CCCC(=O)O)COC(=O)CCCCC(=O)O

InChI

InChI=1S/C14H24O6/c1-2-11(6-5-8-13(17)18)10-20-14(19)9-4-3-7-12(15)16/h11H,2-10H2,1H3,(H,15,16)(H,17,18)

InChIKey

GSEREAHHKPORII-UHFFFAOYSA-N

Compound name

5-(5-carboxypentanoyloxymethyl)heptanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 288.1573 Da
Monoisotopic Mass: 1.6
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]+	289.164576	169.8
[M+Na]+	311.146518	172.5
[M-H]-	287.150024	165.9
[M+NH4]+	306.191123	183.5
[M+K]+	327.120458	171.7
[M+H-H2O]+	271.154560	163.7
[M+HCOO]-	333.155501	186.0
[M+CH3COO]-	347.171151	198.3
[M+Na-2H]-	309.131966	166.9
[M]+	288.15675142	174.2
[M]-	288.15784858	174.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.