CID 52921681

3-hydroxydecanoyl-3-hydroxydecanoic acid

Structural Information

Molecular Formula

C₂₀H₃₈O₅

SMILES

CCCCCCCC(CC(=O)OC(CCCCCCC)CC(=O)O)O

InChI

InChI=1S/C20H38O5/c1-3-5-7-9-11-13-17(21)15-20(24)25-18(16-19(22)23)14-12-10-8-6-4-2/h17-18,21H,3-16H2,1-2H3,(H,22,23)

InChIKey

ZFPAFAWFRTWCSK-UHFFFAOYSA-N

Compound name

3-(3-hydroxydecanoyloxy)decanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 50
Patents: 358.2719 Da
Monoisotopic Mass: 5.8
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]+	359.27918	196.5
[M+Na]+	381.26112	196.6
[M-H]-	357.26462	191.5
[M+NH4]+	376.30572	199.2
[M+K]+	397.23506	194.3
[M+H-H2O]+	341.26916	189.5
[M+HCOO]-	403.27010	201.5
[M+CH3COO]-	417.28575	214.6
[M+Na-2H]-	379.24657	190.3
[M]+	358.27135	202.4
[M]-	358.27245	202.4

Literature stripe

literature stripe

Patent stripe

patents stripe