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

10
Patents

244.07356 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.08084 149.8
[M+Na]+ 267.06278 161.1
[M-H]- 243.06628 155.9
[M+NH4]+ 262.10738 170.1
[M+K]+ 283.03672 158.6
[M+H-H2O]+ 227.07082 145.0
[M+HCOO]- 289.07176 170.3
[M+CH3COO]- 303.08741 192.8
[M+Na-2H]- 265.04823 155.2
[M]+ 244.07301 154.3
[M]- 244.07411 154.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe