CID 54686606

4,7-dihydroxy-3-[4-(2-methoxyphenyl)butyl]-2h-chromen-2-one

Structural Information

Molecular Formula
C20H20O5
SMILES
COC1=CC=CC=C1CCCCC2=C(C3=C(C=C(C=C3)O)OC2=O)O
InChI
InChI=1S/C20H20O5/c1-24-17-9-5-3-7-13(17)6-2-4-8-16-19(22)15-11-10-14(21)12-18(15)25-20(16)23/h3,5,7,9-12,21-22H,2,4,6,8H2,1H3
InChIKey
DPYHGUIDBOZDPO-UHFFFAOYSA-N
Compound name
4,7-dihydroxy-3-[4-(2-methoxyphenyl)butyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

14
Patents

340.13107 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.13835 179.0
[M+Na]+ 363.12029 187.9
[M-H]- 339.12379 185.3
[M+NH4]+ 358.16489 191.2
[M+K]+ 379.09423 184.2
[M+H-H2O]+ 323.12833 170.6
[M+HCOO]- 385.12927 198.1
[M+CH3COO]- 399.14492 208.8
[M+Na-2H]- 361.10574 183.3
[M]+ 340.13052 184.3
[M]- 340.13162 184.3
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