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
3
Annotation Hits

1
References

903
Patents

380.0896 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.096876 185.7
[M+Na]+ 403.078818 196.6
[M-H]- 379.082324 194.6
[M+NH4]+ 398.123423 195.5
[M+K]+ 419.052758 195.2
[M+H-H2O]+ 363.086860 176.4
[M+HCOO]- 425.087801 203.7
[M+CH3COO]- 439.103451 197.1
[M+Na-2H]- 401.064266 192.1
[M]+ 380.08905142 193.8
[M]- 380.09014858 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

literature stripe

Patent stripe

patents stripe