CID 76764468

Phomopside b

Structural Information

Molecular Formula
C17H14O7
SMILES
CC1=CC(=C(C(=C1)OC2=C(C(=C3COC(=O)C3=C2O)C)O)C=O)O
InChI
InChI=1S/C17H14O7/c1-7-3-11(19)9(5-18)12(4-7)24-16-14(20)8(2)10-6-23-17(22)13(10)15(16)21/h3-5,19-21H,6H2,1-2H3
InChIKey
PBKRVJIQYYYZMX-UHFFFAOYSA-N
Compound name
2-[(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)oxy]-6-hydroxy-4-methylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

56
References

0
Patents

330.07394 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.08122 170.4
[M+Na]+ 353.06316 181.3
[M-H]- 329.06666 176.7
[M+NH4]+ 348.10776 184.7
[M+K]+ 369.03710 178.7
[M+H-H2O]+ 313.07120 164.8
[M+HCOO]- 375.07214 188.8
[M+CH3COO]- 389.08779 205.9
[M+Na-2H]- 351.04861 171.1
[M]+ 330.07339 175.8
[M]- 330.07449 175.8
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.