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
4
Annotation Hits

44
References

88
Patents

324.09976 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.107036 172.8
[M+Na]+ 347.088978 180.9
[M-H]- 323.092484 179.1
[M+NH4]+ 342.133583 185.1
[M+K]+ 363.062918 177.9
[M+H-H2O]+ 307.097020 165.0
[M+HCOO]- 369.097961 190.5
[M+CH3COO]- 383.113611 205.8
[M+Na-2H]- 345.074426 176.1
[M]+ 324.09921142 175.4
[M]- 324.10030858 175.4
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.