CID 637304

Americanol a

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

330.11035 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.11763 176.2
[M+Na]+ 353.09957 183.2
[M-H]- 329.10307 180.2
[M+NH4]+ 348.14417 186.0
[M+K]+ 369.07351 180.3
[M+H-H2O]+ 313.10761 168.7
[M+HCOO]- 375.10855 189.4
[M+CH3COO]- 389.12420 201.4
[M+Na-2H]- 351.08502 179.8
[M]+ 330.10980 176.6
[M]- 330.11090 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

literature stripe

Patent stripe

patents stripe