CID 120697

Eleutherol

Structural Information

Molecular Formula

C₁₄H₁₂O₄

SMILES

C[C@@H]1C2=C(C=C3C=CC=C(C3=C2O)OC)C(=O)O1

InChI

InChI=1S/C14H12O4/c1-7-11-9(14(16)18-7)6-8-4-3-5-10(17-2)12(8)13(11)15/h3-7,15H,1-2H3/t7-/m1/s1

InChIKey

KNLHGXVYZRQSJZ-SSDOTTSWSA-N

Compound name

(3R)-4-hydroxy-5-methoxy-3-methyl-3H-benzo[f][2]benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 91
Patents: 244.07356 Da
Monoisotopic Mass: 2.6
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]+	245.080836	149.8
[M+Na]+	267.062778	161.1
[M-H]-	243.066284	155.9
[M+NH4]+	262.107383	170.1
[M+K]+	283.036718	158.6
[M+H-H2O]+	227.070820	145.0
[M+HCOO]-	289.071761	170.3
[M+CH3COO]-	303.087411	192.8
[M+Na-2H]-	265.048226	155.2
[M]+	244.07301142	154.3
[M]-	244.07410858	154.3

Literature stripe

literature stripe

Patent stripe

patents stripe