CID 54685524

Ethyl biscoumacetate

Structural Information

Molecular Formula
C22H16O8
SMILES
CCOC(=O)C(C1=C(C2=CC=CC=C2OC1=O)O)C3=C(C4=CC=CC=C4OC3=O)O
InChI
InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,23-24H,2H2,1H3
InChIKey
JCLHQFUTFHUXNN-UHFFFAOYSA-N
Compound name
ethyl 2,2-bis(4-hydroxy-2-oxochromen-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

408
References

3578
Patents

408.0845 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.09178 191.6
[M+Na]+ 431.07372 201.7
[M-H]- 407.07722 200.3
[M+NH4]+ 426.11832 200.0
[M+K]+ 447.04766 201.1
[M+H-H2O]+ 391.08176 182.1
[M+HCOO]- 453.08270 208.6
[M+CH3COO]- 467.09835 221.9
[M+Na-2H]- 429.05917 196.6
[M]+ 408.08395 200.1
[M]- 408.08505 200.1
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