CID 71585044

84638-48-2

Structural Information

Molecular Formula
C17H16O5
SMILES
CC1=C(C2=C(C=C1O)OC[C@H](C2=O)CC3=CC=C(C=C3)O)O
InChI
InChI=1S/C17H16O5/c1-9-13(19)7-14-15(16(9)20)17(21)11(8-22-14)6-10-2-4-12(18)5-3-10/h2-5,7,11,18-20H,6,8H2,1H3/t11-/m1/s1
InChIKey
BFVOQLBTLZMHPR-LLVKDONJSA-N
Compound name
(3R)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6-methyl-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

300.09976 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.10704 167.1
[M+Na]+ 323.08898 175.8
[M-H]- 299.09248 172.2
[M+NH4]+ 318.13358 180.4
[M+K]+ 339.06292 172.3
[M+H-H2O]+ 283.09702 160.0
[M+HCOO]- 345.09796 182.9
[M+CH3COO]- 359.11361 199.8
[M+Na-2H]- 321.07443 170.1
[M]+ 300.09921 167.3
[M]- 300.10031 167.3
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