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]+ 453.133256 205.6
[M+Na]+ 475.115198 215.4
[M-H]- 451.118704 218.1
[M+NH4]+ 470.159803 214.5
[M+K]+ 491.089138 211.8
[M+H-H2O]+ 435.123240 196.1
[M+HCOO]- 497.124181 220.8
[M+CH3COO]- 511.139831 215.3
[M+Na-2H]- 473.100646 208.2
[M]+ 452.12543142 210.2
[M]- 452.12652858 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