CID 85806015

Batatasin ii

Structural Information

Molecular Formula
C16H18O4
SMILES
COC1=C(C(=C(C(=C1)CCC2=CC=CC=C2)O)O)OC
InChI
InChI=1S/C16H18O4/c1-19-13-10-12(14(17)15(18)16(13)20-2)9-8-11-6-4-3-5-7-11/h3-7,10,17-18H,8-9H2,1-2H3
InChIKey
CWSITSYPUXRHCS-UHFFFAOYSA-N
Compound name
3,4-dimethoxy-6-(2-phenylethyl)benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.1205 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.12778 162.9
[M+Na]+ 297.10972 177.0
[M+NH4]+ 292.15432 170.2
[M+K]+ 313.08366 170.2
[M-H]- 273.11322 166.1
[M+Na-2H]- 295.09517 170.2
[M]+ 274.11995 165.8
[M]- 274.12105 165.8
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

No patent data available for this compound.