CID 54680452

3,3'-benzylidenebis(4-hydroxycoumarin)

Structural Information

Molecular Formula
C25H16O6
SMILES
C1=CC=C(C=C1)C(C2=C(C3=CC=CC=C3OC2=O)O)C4=C(C5=CC=CC=C5OC4=O)O
InChI
InChI=1S/C25H16O6/c26-22-15-10-4-6-12-17(15)30-24(28)20(22)19(14-8-2-1-3-9-14)21-23(27)16-11-5-7-13-18(16)31-25(21)29/h1-13,19,26-27H
InChIKey
GGWIGGMSOWGWLR-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

15
Patents

412.0947 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.10198 196.9
[M+Na]+ 435.08392 207.4
[M-H]- 411.08742 208.5
[M+NH4]+ 430.12852 204.7
[M+K]+ 451.05786 204.4
[M+H-H2O]+ 395.09196 186.1
[M+HCOO]- 457.09290 214.3
[M+CH3COO]- 471.10855 207.3
[M+Na-2H]- 433.06937 202.9
[M]+ 412.09415 201.9
[M]- 412.09525 201.9
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

patents stripe