CID 81689923

Preussiafuran b

Structural Information

Molecular Formula
C17H14O7
SMILES
CC1=C2COCC2=C(C3=C1OC4=C(C(=C(C(=C34)C)C(=O)O)O)O)O
InChI
InChI=1S/C17H14O7/c1-5-7-3-23-4-8(7)12(18)11-9-6(2)10(17(21)22)13(19)14(20)16(9)24-15(5)11/h18-20H,3-4H2,1-2H3,(H,21,22)
InChIKey
AEAOLRJWRKFEIC-UHFFFAOYSA-N
Compound name
4,7,8-trihydroxy-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

330.07394 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.08122 170.8
[M+Na]+ 353.06316 182.6
[M-H]- 329.06666 175.9
[M+NH4]+ 348.10776 187.1
[M+K]+ 369.03710 180.7
[M+H-H2O]+ 313.07120 168.2
[M+HCOO]- 375.07214 185.6
[M+CH3COO]- 389.08779 183.0
[M+Na-2H]- 351.04861 172.4
[M]+ 330.07339 177.7
[M]- 330.07449 177.7
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.