CID 54680670

Nsc686575

Structural Information

Molecular Formula
C29H18O8
SMILES
C1=CC=C2C=C(C=CC2=C1)C(C3=C(C4=C(C=C(C=C4)O)OC3=O)O)C5=C(C6=C(C=C(C=C6)O)OC5=O)O
InChI
InChI=1S/C29H18O8/c30-17-7-9-19-21(12-17)36-28(34)24(26(19)32)23(16-6-5-14-3-1-2-4-15(14)11-16)25-27(33)20-10-8-18(31)13-22(20)37-29(25)35/h1-13,23,30-33H
InChIKey
XUGKUQFLVGMDAZ-UHFFFAOYSA-N
Compound name
3-[(4,7-dihydroxy-2-oxochromen-3-yl)-naphthalen-2-ylmethyl]-4,7-dihydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

494.10016 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.10744 217.2
[M+Na]+ 517.08938 227.1
[M-H]- 493.09288 227.4
[M+NH4]+ 512.13398 221.0
[M+K]+ 533.06332 225.0
[M+H-H2O]+ 477.09742 205.1
[M+HCOO]- 539.09836 229.2
[M+CH3COO]- 553.11401 225.1
[M+Na-2H]- 515.07483 221.3
[M]+ 494.09961 222.6
[M]- 494.10071 222.6
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.