CID 6444016

Isoamericanol a

Structural Information

Molecular Formula
C18H18O6
SMILES
C1=CC2=C(C=C1/C=C/CO)O[C@@H]([C@H](O2)CO)C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C18H18O6/c19-7-1-2-11-3-6-15-16(8-11)24-18(17(10-20)23-15)12-4-5-13(21)14(22)9-12/h1-6,8-9,17-22H,7,10H2/b2-1+/t17-,18-/m1/s1
InChIKey
PPZYUSOIUGJLFB-ZHEVZCJESA-N
Compound name
4-[(2R,3R)-2-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

4
Patents

330.11035 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.117626 176.2
[M+Na]+ 353.099568 183.2
[M-H]- 329.103074 180.2
[M+NH4]+ 348.144173 186.0
[M+K]+ 369.073508 180.3
[M+H-H2O]+ 313.107610 168.7
[M+HCOO]- 375.108551 189.4
[M+CH3COO]- 389.124201 201.4
[M+Na-2H]- 351.085016 179.8
[M]+ 330.10980142 176.6
[M]- 330.11089858 176.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.