CID 113160

63226-13-1

Structural Information

Molecular Formula
C27H28N2O5
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C(=O)C3=CC4=C(C=C(C=C4)N(CC)CC)OC3=O
InChI
InChI=1S/C27H28N2O5/c1-5-28(6-2)19-11-9-17-13-21(26(31)33-23(17)15-19)25(30)22-14-18-10-12-20(29(7-3)8-4)16-24(18)34-27(22)32/h9-16H,5-8H2,1-4H3
InChIKey
SANIRTQDABNCHF-UHFFFAOYSA-N
Compound name
7-(diethylamino)-3-[7-(diethylamino)-2-oxochromene-3-carbonyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

4650
Patents

460.19983 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.20711 211.9
[M+Na]+ 483.18905 227.9
[M+NH4]+ 478.23365 218.1
[M+K]+ 499.16299 220.3
[M-H]- 459.19255 220.8
[M+Na-2H]- 481.17450 218.1
[M]+ 460.19928 216.9
[M]- 460.20038 216.9
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