CID 3017884

3-hydroxysebacic acid

Structural Information

Molecular Formula

C₁₀H₁₈O₅

SMILES

C(CCCC(=O)O)CCC(CC(=O)O)O

InChI

InChI=1S/C10H18O5/c11-8(7-10(14)15)5-3-1-2-4-6-9(12)13/h8,11H,1-7H2,(H,12,13)(H,14,15)

InChIKey

OQYZCCKCJQWHIE-UHFFFAOYSA-N

Compound name

3-hydroxydecanedioic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 5
References: 146
Patents: 218.11542 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]+	219.12270	151.3
[M+Na]+	241.10464	155.2
[M-H]-	217.10814	146.6
[M+NH4]+	236.14924	167.2
[M+K]+	257.07858	153.9
[M+H-H2O]+	201.11268	146.1
[M+HCOO]-	263.11362	167.8
[M+CH3COO]-	277.12927	182.4
[M+Na-2H]-	239.09009	150.9
[M]+	218.11487	152.2
[M]-	218.11597	152.2

Literature stripe

literature stripe

Patent stripe

patents stripe