CID 139588202

Dothiorelone j

Structural Information

Molecular Formula

C₁₆H₂₂O₆

SMILES

CCOC(=O)CC1=C(C(=CC(=C1)O)O)C(=O)CCCCCO

InChI

InChI=1S/C16H22O6/c1-2-22-15(21)9-11-8-12(18)10-14(20)16(11)13(19)6-4-3-5-7-17/h8,10,17-18,20H,2-7,9H2,1H3

InChIKey

IAXJSUZCRGYJFV-UHFFFAOYSA-N

Compound name

ethyl 2-[3,5-dihydroxy-2-(6-hydroxyhexanoyl)phenyl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 310.14163 Da
Monoisotopic Mass: 1.9
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]+	311.148906	171.6
[M+Na]+	333.130848	176.9
[M-H]-	309.134354	170.8
[M+NH4]+	328.175453	184.4
[M+K]+	349.104788	174.2
[M+H-H2O]+	293.138890	165.0
[M+HCOO]-	355.139831	188.8
[M+CH3COO]-	369.155481	200.5
[M+Na-2H]-	331.116296	170.2
[M]+	310.14108142	175.4
[M]-	310.14217858	175.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.