CID 54680450

Nsc682614

Structural Information

Molecular Formula
C25H16O8
SMILES
C1=CC=C(C=C1)C(C2=C(C3=C(C=C(C=C3)O)OC2=O)O)C4=C(C5=C(C=C(C=C5)O)OC4=O)O
InChI
InChI=1S/C25H16O8/c26-13-6-8-15-17(10-13)32-24(30)20(22(15)28)19(12-4-2-1-3-5-12)21-23(29)16-9-7-14(27)11-18(16)33-25(21)31/h1-11,19,26-29H
InChIKey
VVWWDJLASYYMNG-UHFFFAOYSA-N
Compound name
3-[(4,7-dihydroxy-2-oxochromen-3-yl)-phenylmethyl]-4,7-dihydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

444.0845 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.09178 203.4
[M+Na]+ 467.07372 213.8
[M-H]- 443.07722 213.2
[M+NH4]+ 462.11832 208.8
[M+K]+ 483.04766 211.8
[M+H-H2O]+ 427.08176 192.8
[M+HCOO]- 489.08270 217.9
[M+CH3COO]- 503.09835 212.7
[M+Na-2H]- 465.05917 207.7
[M]+ 444.08395 208.9
[M]- 444.08505 208.9
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.