CID 16737098

Cyathusal a

Structural Information

Molecular Formula
C17H14O7
SMILES
C/C=C/C1=CC2=C(C3=C(C(=C(C(=C3CO2)C=O)OC)O)O)C(=O)O1
InChI
InChI=1S/C17H14O7/c1-3-4-8-5-11-13(17(21)24-8)12-10(7-23-11)9(6-18)16(22-2)15(20)14(12)19/h3-6,19-20H,7H2,1-2H3/b4-3+
InChIKey
SHZXMBWJQUATLH-ONEGZZNKSA-N
Compound name
9,10-dihydroxy-8-methoxy-1-oxo-3-[(E)-prop-1-enyl]-6H-pyrano[4,3-c]isochromene-7-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

330.07394 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.08122 170.9
[M+Na]+ 353.06316 182.2
[M-H]- 329.06666 176.4
[M+NH4]+ 348.10776 183.7
[M+K]+ 369.03710 180.6
[M+H-H2O]+ 313.07120 163.9
[M+HCOO]- 375.07214 187.6
[M+CH3COO]- 389.08779 208.1
[M+Na-2H]- 351.04861 176.4
[M]+ 330.07339 178.1
[M]- 330.07449 178.1
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

patents stripe