CID 1755

4-oxosebacic acid

Structural Information

Molecular Formula

C₁₀H₁₆O₅

SMILES

C(CCC(=O)CCC(=O)O)CCC(=O)O

InChI

InChI=1S/C10H16O5/c11-8(6-7-10(14)15)4-2-1-3-5-9(12)13/h1-7H2,(H,12,13)(H,14,15)

InChIKey

XTQIBFVBYWIHIP-UHFFFAOYSA-N

Compound name

4-oxodecanedioic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 55
Patents: 216.09978 Da
Monoisotopic Mass: 0.1
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]+	217.107056	148.9
[M+Na]+	239.088998	153.6
[M-H]-	215.092504	145.8
[M+NH4]+	234.133603	165.6
[M+K]+	255.062938	152.6
[M+H-H2O]+	199.097040	143.7
[M+HCOO]-	261.097981	167.2
[M+CH3COO]-	275.113631	184.0
[M+Na-2H]-	237.074446	149.2
[M]+	216.09923142	151.1
[M]-	216.10032858	151.1

Literature stripe

literature stripe

Patent stripe

patents stripe