CID 54714087

Nsc686380

Structural Information

Molecular Formula
C29H18O6
SMILES
C1=CC=C2C=C(C=CC2=C1)C(C3=C(C4=CC=CC=C4OC3=O)O)C5=C(C6=CC=CC=C6OC5=O)O
InChI
InChI=1S/C29H18O6/c30-26-19-9-3-5-11-21(19)34-28(32)24(26)23(18-14-13-16-7-1-2-8-17(16)15-18)25-27(31)20-10-4-6-12-22(20)35-29(25)33/h1-15,23,30-31H
InChIKey
VYICSZDCHJOOLB-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-naphthalen-2-ylmethyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

462.11035 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.11763 210.9
[M+Na]+ 485.09957 221.1
[M-H]- 461.10307 223.0
[M+NH4]+ 480.14417 217.2
[M+K]+ 501.07351 217.7
[M+H-H2O]+ 445.10761 198.6
[M+HCOO]- 507.10855 225.9
[M+CH3COO]- 521.12420 219.9
[M+Na-2H]- 483.08502 216.5
[M]+ 462.10980 215.8
[M]- 462.11090 215.8
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.