CID 54682911

3,3'-(5-indanylmethylene)bis(4-hydroxycoumarin)

Structural Information

Molecular Formula
C28H20O6
SMILES
C1CC2=C(C1)C=C(C=C2)C(C3=C(C4=CC=CC=C4OC3=O)O)C5=C(C6=CC=CC=C6OC5=O)O
InChI
InChI=1S/C28H20O6/c29-25-18-8-1-3-10-20(18)33-27(31)23(25)22(17-13-12-15-6-5-7-16(15)14-17)24-26(30)19-9-2-4-11-21(19)34-28(24)32/h1-4,8-14,22,29-30H,5-7H2
InChIKey
RYNXQDUEHLDCAA-UHFFFAOYSA-N
Compound name
3-[2,3-dihydro-1H-inden-5-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

452.12598 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.13326 205.6
[M+Na]+ 475.11520 215.4
[M-H]- 451.11870 218.1
[M+NH4]+ 470.15980 214.5
[M+K]+ 491.08914 211.8
[M+H-H2O]+ 435.12324 196.1
[M+HCOO]- 497.12418 220.8
[M+CH3COO]- 511.13983 215.3
[M+Na-2H]- 473.10065 208.2
[M]+ 452.12543 210.2
[M]- 452.12653 210.2
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

patents stripe