CID 54692246

63740-81-8

Structural Information

Molecular Formula
C19H16O5
SMILES
CC(=O)C[C@@H](C1=CC=CC=C1)C2=C(C3=C(C=C(C=C3)O)OC2=O)O
InChI
InChI=1S/C19H16O5/c1-11(20)9-15(12-5-3-2-4-6-12)17-18(22)14-8-7-13(21)10-16(14)24-19(17)23/h2-8,10,15,21-22H,9H2,1H3/t15-/m0/s1
InChIKey
SKFYEJMLNMTTJA-HNNXBMFYSA-N
Compound name
4,7-dihydroxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

44
References

49
Patents

324.09976 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.10704 172.8
[M+Na]+ 347.08898 187.5
[M+NH4]+ 342.13358 179.5
[M+K]+ 363.06292 181.8
[M-H]- 323.09248 177.2
[M+Na-2H]- 345.07443 179.0
[M]+ 324.09921 176.2
[M]- 324.10031 176.2
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

No patent data available for this compound.