CID 148556

52117-69-8

Structural Information

Molecular Formula
C17H14O6
SMILES
CC(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3
InChI
InChI=1S/C17H14O6/c1-9(18)22-17-15(21)14-12(20)7-11(19)8-13(14)23-16(17)10-5-3-2-4-6-10/h2-8,16-17,19-20H,1H3/t16-,17+/m1/s1
InChIKey
BJYHZSNSMVEQEH-SJORKVTESA-N
Compound name
[(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

51
Patents

314.07904 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.08632 167.9
[M+Na]+ 337.06826 176.0
[M-H]- 313.07176 174.1
[M+NH4]+ 332.11286 180.8
[M+K]+ 353.04220 174.0
[M+H-H2O]+ 297.07630 160.4
[M+HCOO]- 359.07724 184.6
[M+CH3COO]- 373.09289 202.6
[M+Na-2H]- 335.05371 171.1
[M]+ 314.07849 169.5
[M]- 314.07959 169.5
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