CID 54677716

3,3-(benzylidene)-bis-(4-hydroxybergapten)

Structural Information

Molecular Formula
C31H20O10
SMILES
COC1=C2C=COC2=CC3=C1C(=C(C(=O)O3)C(C4=CC=CC=C4)C5=C(C6=C(C=C7C(=C6OC)C=CO7)OC5=O)O)O
InChI
InChI=1S/C31H20O10/c1-36-28-15-8-10-38-17(15)12-19-22(28)26(32)24(30(34)40-19)21(14-6-4-3-5-7-14)25-27(33)23-20(41-31(25)35)13-18-16(9-11-39-18)29(23)37-2/h3-13,21,32-33H,1-2H3
InChIKey
SRGZPSYGCAVGIM-UHFFFAOYSA-N
Compound name
5-hydroxy-6-[(5-hydroxy-4-methoxy-7-oxofuro[3,2-g]chromen-6-yl)-phenylmethyl]-4-methoxyfuro[3,2-g]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.10565 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.11293 227.7
[M+Na]+ 575.09487 247.5
[M+NH4]+ 570.13947 233.4
[M+K]+ 591.06881 244.7
[M-H]- 551.09837 239.2
[M+Na-2H]- 573.08032 231.5
[M]+ 552.10510 234.3
[M]- 552.10620 234.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.