CID 54679214

6160-02-7

Structural Information

Molecular Formula
C25H15FO6
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)C(C3=CC(=CC=C3)F)C4=C(C5=CC=CC=C5OC4=O)O)O
InChI
InChI=1S/C25H15FO6/c26-14-7-5-6-13(12-14)19(20-22(27)15-8-1-3-10-17(15)31-24(20)29)21-23(28)16-9-2-4-11-18(16)32-25(21)30/h1-12,19,27-28H
InChIKey
KNWCXLIAEWMGIS-UHFFFAOYSA-N
Compound name
3-[(3-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

430.08527 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.09255 201.7
[M+Na]+ 453.07449 213.1
[M-H]- 429.07799 212.3
[M+NH4]+ 448.11909 209.0
[M+K]+ 469.04843 209.7
[M+H-H2O]+ 413.08253 189.9
[M+HCOO]- 475.08347 218.0
[M+CH3COO]- 489.09912 211.7
[M+Na-2H]- 451.05994 206.3
[M]+ 430.08472 206.3
[M]- 430.08582 206.3
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