CID 54716150

Coumetarol

Structural Information

Molecular Formula
C21H16O7
SMILES
COCC(C1=C(C2=CC=CC=C2OC1=O)O)C3=C(C4=CC=CC=C4OC3=O)O
InChI
InChI=1S/C21H16O7/c1-26-10-13(16-18(22)11-6-2-4-8-14(11)27-20(16)24)17-19(23)12-7-3-5-9-15(12)28-21(17)25/h2-9,13,22-23H,10H2,1H3
InChIKey
BUCJFFQZPGTGPX-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)-2-methoxyethyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

896
Patents

380.0896 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.09688 185.7
[M+Na]+ 403.07882 196.6
[M-H]- 379.08232 194.6
[M+NH4]+ 398.12342 195.5
[M+K]+ 419.05276 195.2
[M+H-H2O]+ 363.08686 176.4
[M+HCOO]- 425.08780 203.7
[M+CH3COO]- 439.10345 197.1
[M+Na-2H]- 401.06427 192.1
[M]+ 380.08905 193.8
[M]- 380.09015 193.8
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.