CID 81689922

Preussiafuran a

Structural Information

Molecular Formula
C18H16O7
SMILES
CC1=C2COCC2=C(C3=C1OC4=C(C(=C(C(=C34)C)C(=O)O)CO)O)O
InChI
InChI=1S/C18H16O7/c1-6-9-4-24-5-10(9)14(20)13-12-7(2)11(18(22)23)8(3-19)15(21)17(12)25-16(6)13/h19-21H,3-5H2,1-2H3,(H,22,23)
InChIKey
NTEMNLFHHMFYJZ-UHFFFAOYSA-N
Compound name
4,8-dihydroxy-7-(hydroxymethyl)-5,10-dimethyl-1,3-dihydro-[2]benzofuro[5,6-b][1]benzofuran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.0896 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.09688 175.6
[M+Na]+ 367.07882 186.9
[M-H]- 343.08232 180.5
[M+NH4]+ 362.12342 191.3
[M+K]+ 383.05276 184.8
[M+H-H2O]+ 327.08686 172.8
[M+HCOO]- 389.08780 190.0
[M+CH3COO]- 403.10345 208.7
[M+Na-2H]- 365.06427 176.7
[M]+ 344.08905 182.8
[M]- 344.09015 182.8
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.