CID 54714086

Nsc686388

Structural Information

Molecular Formula
C28H17NO6
SMILES
C1=CC=C2C(=C1)C=C(C=N2)C(C3=C(C4=CC=CC=C4OC3=O)O)C5=C(C6=CC=CC=C6OC5=O)O
InChI
InChI=1S/C28H17NO6/c30-25-17-8-2-5-11-20(17)34-27(32)23(25)22(16-13-15-7-1-4-10-19(15)29-14-16)24-26(31)18-9-3-6-12-21(18)35-28(24)33/h1-14,22,30-31H
InChIKey
OATUCGPJXJOYHJ-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

463.1056 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.11288 211.2
[M+Na]+ 486.09482 221.7
[M-H]- 462.09832 222.1
[M+NH4]+ 481.13942 216.1
[M+K]+ 502.06876 218.0
[M+H-H2O]+ 446.10286 198.2
[M+HCOO]- 508.10380 225.2
[M+CH3COO]- 522.11945 219.9
[M+Na-2H]- 484.08027 217.3
[M]+ 463.10505 216.2
[M]- 463.10615 216.2
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

No patent data available for this compound.