CID 44260114

Sophorafuran a

Structural Information

Molecular Formula
C16H12O6
SMILES
COC1=C(C=CC(=C1O)C2=CC3=CC4=C(C=C3O2)OCO4)O
InChI
InChI=1S/C16H12O6/c1-19-16-10(17)3-2-9(15(16)18)12-4-8-5-13-14(21-7-20-13)6-11(8)22-12/h2-6,17-18H,7H2,1H3
InChIKey
JLUJDFKGPNDZDZ-UHFFFAOYSA-N
Compound name
4-furo[2,3-f][1,3]benzodioxol-6-yl-2-methoxybenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.0634 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.07068 161.5
[M+Na]+ 323.05262 173.1
[M-H]- 299.05612 171.5
[M+NH4]+ 318.09722 177.5
[M+K]+ 339.02656 172.9
[M+H-H2O]+ 283.06066 157.6
[M+HCOO]- 345.06160 181.5
[M+CH3COO]- 359.07725 175.5
[M+Na-2H]- 321.03807 167.0
[M]+ 300.06285 169.6
[M]- 300.06395 169.6
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

No patent data available for this compound.