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

literature stripe

Patent stripe

patents stripe