CID 54688868

4506-25-6

Structural Information

Molecular Formula
C26H16O8
SMILES
C1OC2=C(O1)C=C(C=C2)C(C3=C(C4=CC=CC=C4OC3=O)O)C5=C(C6=CC=CC=C6OC5=O)O
InChI
InChI=1S/C26H16O8/c27-23-14-5-1-3-7-16(14)33-25(29)21(23)20(13-9-10-18-19(11-13)32-12-31-18)22-24(28)15-6-2-4-8-17(15)34-26(22)30/h1-11,20,27-28H,12H2
InChIKey
RRHGSCFLDXVUNI-UHFFFAOYSA-N
Compound name
3-[1,3-benzodioxol-5-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

456.0845 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.09178 204.2
[M+Na]+ 479.07372 215.0
[M-H]- 455.07722 218.4
[M+NH4]+ 474.11832 210.3
[M+K]+ 495.04766 215.5
[M+H-H2O]+ 439.08176 195.4
[M+HCOO]- 501.08270 218.5
[M+CH3COO]- 515.09835 214.6
[M+Na-2H]- 477.05917 208.6
[M]+ 456.08395 212.3
[M]- 456.08505 212.3
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